============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 1 0.840 46.002 49.250 13.433 -99.200 -91.000 HIS 13 0.900 55.701 58.359 10.953 -99.200 -91.000 TYR 23 0.840 49.199 45.292 25.060 -99.200 -91.000 TYR 24 0.840 55.863 53.023 29.683 -99.200 -91.000 TYR 26 0.840 54.942 44.717 24.081 -99.200 -91.000 PHE 27 1.000 52.343 51.731 22.430 -99.200 -91.000 PHE 42 1.000 53.591 56.046 36.368 -99.200 -91.000 TYR 46 0.840 62.504 43.724 35.393 -99.200 -91.000 TYR 47 0.840 57.401 49.059 32.215 -99.200 -91.000 TRP 77 1.040 45.398 44.456 27.361 -99.200 -91.000 TRP6 77 1.020 46.620 44.710 29.353 -99.200 -91.000 TYR 98 0.840 45.805 39.251 28.689 -99.200 -91.000 PHE 110 1.000 50.757 47.419 20.736 -99.200 -91.000 TRP 122 1.040 64.017 44.753 22.054 -99.200 -91.000 TRP6 122 1.020 62.753 42.765 22.207 -99.200 -91.000 TRP 126 1.040 64.264 38.345 22.890 -99.200 -91.000 TRP6 126 1.020 64.645 38.667 25.193 -99.200 -91.000 TYR 156 0.840 47.440 30.240 40.991 -99.200 -91.000 PHE 158 1.000 52.371 31.304 36.877 -99.200 -91.000 PHE 162 1.000 48.057 32.265 32.788 -99.200 -91.000 TYR 170 0.840 59.215 25.973 31.394 -99.200 -91.000 TYR 192 0.840 46.254 29.300 35.637 -99.200 -91.000 PHE 203 1.000 52.749 20.035 39.607 -99.200 -91.000 TYR 207 0.840 69.163 24.313 38.765 -99.200 -91.000 PHE 209 1.000 64.203 31.473 37.761 -99.200 -91.000 TRP 213 1.040 48.514 35.453 41.575 -99.200 -91.000 TRP6 213 1.020 46.744 37.026 41.582 -99.200 -91.000 PHE 223 1.000 57.216 30.925 48.092 -99.200 -91.000 TRP 228 1.040 59.519 26.027 49.521 -99.200 -91.000 TRP6 228 1.020 58.699 26.429 47.342 -99.200 -91.000 HIS 238 0.900 70.407 23.953 42.913 -99.200 -91.000 TYR 240 0.840 68.085 30.443 41.884 -99.200 -91.000 PHE 246 1.000 60.715 37.595 36.723 -99.200 -91.000 TYR 247 0.840 50.627 42.309 35.180 -99.200 -91.000 PHE 248 1.000 54.286 45.682 33.811 -99.200 -91.000 PHE 260 1.000 65.752 37.283 39.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hxpA1 TYR 45 HA 0.00 -0.06 0.07 -0.75 4.56 3.82 3hxpA1 TYR 45 HB2 0.00 -0.15 0.11 -0.04 3.06 2.98 3hxpA1 TYR 45 HB3 0.00 0.06 0.03 -0.04 2.98 3.02 3hxpA1 TYR 45 HD2 0.01 -0.07 -0.09 -0.04 7.15 6.96 3hxpA1 TYR 45 HE2 0.02 -0.08 -0.09 -0.04 6.85 6.65 3hxpA1 LYS 46 H -0.13 0.05 0.04 -0.55 8.42 7.83 3hxpA1 LYS 46 HA -0.17 0.01 0.44 -0.75 4.32 3.84 3hxpA1 LYS 46 HB2 -0.16 -0.03 0.03 -0.04 1.87 1.67 3hxpA1 LYS 46 HB3 -0.09 -0.00 0.08 -0.04 1.79 1.73 3hxpA1 LYS 46 HG2 -0.06 0.01 0.06 -0.04 1.46 1.42 3hxpA1 LYS 46 HG3 -0.42 0.02 -0.13 -0.04 1.46 0.88 3hxpA1 LYS 46 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 3hxpA1 LYS 46 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 3hxpA1 LYS 46 HE2 -0.05 -0.03 -0.09 -0.04 2.99 2.78 3hxpA1 LYS 46 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 3hxpA1 ALA 47 H -0.16 0.20 0.06 -0.55 8.40 7.95 3hxpA1 ALA 47 HA -0.22 0.06 0.37 -0.75 4.34 3.80 3hxpA1 ALA 47 HB3 -0.13 0.15 -0.09 -0.04 1.41 1.30 3hxpA1 GLU 48 H -0.03 0.32 0.19 -0.55 8.60 8.53 3hxpA1 GLU 48 HA -0.01 0.08 0.48 -0.75 4.29 4.07 3hxpA1 GLU 48 HB2 0.04 0.06 0.02 -0.04 2.09 2.17 3hxpA1 GLU 48 HB3 0.03 0.00 0.12 -0.04 1.99 2.09 3hxpA1 GLU 48 HG2 0.01 0.05 0.14 -0.04 2.34 2.49 3hxpA1 GLU 48 HG3 0.05 -0.15 0.09 -0.04 2.34 2.28 3hxpA1 ASN 49 H -0.01 0.09 -0.42 -0.55 8.53 7.64 3hxpA1 ASN 49 HA 0.01 0.17 0.92 -0.75 4.76 5.10 3hxpA1 ASN 49 HB2 0.02 0.04 0.18 -0.04 2.88 3.08 3hxpA1 ASN 49 HB3 0.03 -0.08 -0.00 -0.04 2.79 2.70 3hxpA1 ASN 49 HD21 0.03 0.60 0.38 -0.04 7.03 8.00 3hxpA1 ASN 49 HD22 0.02 -0.03 0.16 -0.04 7.74 7.84 3hxpA1 GLY 50 H -0.02 0.16 -0.32 -0.55 8.43 7.70 3hxpA1 GLY 50 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.79 3hxpA1 GLY 50 HA3 -0.01 0.10 0.35 -0.51 4.01 3.94 3hxpA1 ASN 51 H -0.02 0.05 0.10 -0.55 8.53 8.11 3hxpA1 ASN 51 HA -0.06 0.22 0.48 -0.75 4.76 4.64 3hxpA1 ASN 51 HB2 -0.01 -0.03 0.19 -0.04 2.88 2.99 3hxpA1 ASN 51 HB3 -0.02 0.07 -0.10 -0.04 2.79 2.70 3hxpA1 ASN 51 HD21 -0.02 -0.02 0.05 -0.04 7.03 7.01 3hxpA1 ASN 51 HD22 -0.01 0.03 0.07 -0.04 7.74 7.78 3hxpA1 VAL 52 H -0.00 0.30 0.14 -0.55 8.24 8.13 3hxpA1 VAL 52 HA 0.02 0.06 0.88 -0.75 4.13 4.33 3hxpA1 VAL 52 HB 0.01 -0.01 0.00 -0.04 2.12 2.09 3hxpA1 VAL 52 HG13 0.03 0.09 0.03 -0.04 0.97 1.08 3hxpA1 VAL 52 HG23 0.02 -0.02 -0.00 -0.04 0.95 0.90 3hxpA1 LYS 53 H 0.03 0.09 -0.08 -0.55 8.42 7.91 3hxpA1 LYS 53 HA 0.08 0.13 0.32 -0.75 4.32 4.10 3hxpA1 LYS 53 HB2 0.03 -0.06 0.12 -0.04 1.87 1.92 3hxpA1 LYS 53 HB3 0.03 -0.01 0.00 -0.04 1.79 1.77 3hxpA1 LYS 53 HG2 0.03 -0.07 -0.00 -0.04 1.46 1.37 3hxpA1 LYS 53 HG3 0.04 0.11 0.00 -0.04 1.46 1.57 3hxpA1 LYS 53 HD2 0.04 -0.03 0.01 -0.04 1.69 1.67 3hxpA1 LYS 53 HD3 0.04 -0.07 0.01 -0.04 1.68 1.62 3hxpA1 LYS 53 HE2 0.10 0.28 0.04 -0.04 2.99 3.37 3hxpA1 LYS 53 HE3 0.08 -0.14 -0.01 -0.04 2.99 2.87 3hxpA1 ILE 54 H 0.08 0.21 0.17 -0.55 8.25 8.16 3hxpA1 ILE 54 HA 0.02 0.23 0.96 -0.75 4.18 4.64 3hxpA1 ILE 54 HB 0.06 0.05 0.05 -0.04 1.89 2.01 3hxpA1 ILE 54 HG12 0.03 -0.12 -0.07 -0.04 1.49 1.30 3hxpA1 ILE 54 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 3hxpA1 ILE 54 HG23 -0.08 -0.01 -0.31 -0.04 0.93 0.49 3hxpA1 ILE 54 HD13 0.08 0.03 -0.21 -0.04 0.88 0.74 3hxpA1 PRO 55 HA 0.00 0.01 0.54 -0.51 4.44 4.48 3hxpA1 PRO 55 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.28 3hxpA1 PRO 55 HB3 -0.00 0.00 0.10 -0.04 2.02 2.07 3hxpA1 PRO 55 HG2 -0.03 -0.09 0.13 -0.04 2.03 2.00 3hxpA1 PRO 55 HG3 -0.02 0.19 0.17 -0.04 2.03 2.32 3hxpA1 PRO 55 HD2 -0.02 0.06 0.27 -0.04 3.68 3.95 3hxpA1 PRO 55 HD3 -0.01 0.18 0.26 -0.04 3.65 4.04 3hxpA1 LYS 56 H -0.00 0.11 0.22 -0.55 8.42 8.19 3hxpA1 LYS 56 HA -0.11 0.08 0.38 -0.75 4.32 3.91 3hxpA1 LYS 56 HB2 0.05 -0.09 0.18 -0.04 1.87 1.97 3hxpA1 LYS 56 HB3 0.01 -0.01 0.04 -0.04 1.79 1.79 3hxpA1 LYS 56 HG2 -0.02 -0.11 0.12 -0.04 1.46 1.40 3hxpA1 LYS 56 HG3 -0.12 0.29 0.20 -0.04 1.46 1.79 3hxpA1 LYS 56 HD2 -0.05 0.02 0.01 -0.04 1.69 1.63 3hxpA1 LYS 56 HD3 -0.01 -0.07 0.15 -0.04 1.68 1.71 3hxpA1 LYS 56 HE2 -0.03 -0.11 0.06 -0.04 2.99 2.88 3hxpA1 LYS 56 HE3 -0.12 0.11 0.03 -0.04 2.99 2.98 3hxpA1 HIS 57 H -0.25 0.11 0.10 -0.55 8.41 7.83 3hxpA1 HIS 57 HA -0.03 -0.06 0.30 -0.75 4.63 4.09 3hxpA1 HIS 57 HB2 -0.02 0.30 0.23 -0.04 3.26 3.73 3hxpA1 HIS 57 HB3 -0.02 -0.04 0.19 -0.04 3.20 3.29 3hxpA1 HIS 57 HD2 -0.02 0.01 -0.22 -0.04 6.97 6.70 3hxpA1 HIS 57 HE1 -0.01 0.02 0.05 -0.04 7.75 7.76 3hxpA1 PRO 58 HA -0.01 0.13 0.37 -0.51 4.44 4.43 3hxpA1 PRO 58 HB2 -0.07 -0.20 0.03 -0.04 2.28 1.99 3hxpA1 PRO 58 HB3 -0.06 0.17 0.06 -0.04 2.02 2.15 3hxpA1 PRO 58 HG2 -0.06 -0.07 -0.06 -0.04 2.03 1.80 3hxpA1 PRO 58 HG3 -0.09 0.03 -0.00 -0.04 2.03 1.93 3hxpA1 PRO 58 HD2 -0.08 -0.06 0.16 -0.04 3.68 3.66 3hxpA1 PRO 58 HD3 -0.08 0.30 0.12 -0.04 3.65 3.96 3hxpA1 LYS 59 H -0.04 -0.10 0.19 -0.55 8.42 7.92 3hxpA1 LYS 59 HA -0.02 0.09 0.63 -0.75 4.32 4.27 3hxpA1 LYS 59 HB2 -0.02 -0.01 -0.01 -0.04 1.87 1.80 3hxpA1 LYS 59 HB3 -0.02 -0.02 0.15 -0.04 1.79 1.86 3hxpA1 LYS 59 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.47 3hxpA1 LYS 59 HG3 0.00 0.24 -0.45 -0.04 1.46 1.21 3hxpA1 LYS 59 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 3hxpA1 LYS 59 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 3hxpA1 LYS 59 HE2 -0.01 0.00 0.03 -0.04 2.99 2.97 3hxpA1 LYS 59 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 3hxpA1 ARG 60 H -0.06 -0.13 0.08 -0.55 8.46 7.80 3hxpA1 ARG 60 HA -0.06 0.25 0.58 -0.75 4.34 4.36 3hxpA1 ARG 60 HB2 -0.04 -0.08 0.14 -0.04 1.90 1.87 3hxpA1 ARG 60 HB3 -0.04 0.10 0.10 -0.04 1.80 1.92 3hxpA1 ARG 60 HG2 -0.03 0.19 0.13 -0.04 1.67 1.92 3hxpA1 ARG 60 HG3 -0.03 -0.16 -0.46 -0.04 1.67 0.99 3hxpA1 ARG 60 HD2 -0.02 -0.10 0.00 -0.04 3.22 3.06 3hxpA1 ARG 60 HD3 -0.03 0.11 0.04 -0.04 3.22 3.31 3hxpA1 VAL 61 H -0.12 0.61 0.21 -0.55 8.24 8.39 3hxpA1 VAL 61 HA -0.16 0.29 1.06 -0.75 4.13 4.57 3hxpA1 VAL 61 HB -0.36 -0.04 -0.06 -0.04 2.12 1.62 3hxpA1 VAL 61 HG13 -0.52 0.00 -0.20 -0.04 0.97 0.21 3hxpA1 VAL 61 HG23 -0.23 0.01 -0.12 -0.04 0.95 0.56 3hxpA1 VAL 62 H -0.16 0.65 0.36 -0.55 8.24 8.53 3hxpA1 VAL 62 HA -0.11 0.07 1.06 -0.75 4.13 4.39 3hxpA1 VAL 62 HB -0.08 -0.03 0.24 -0.04 2.12 2.21 3hxpA1 VAL 62 HG13 -0.05 -0.02 -0.13 -0.04 0.97 0.73 3hxpA1 VAL 62 HG23 -0.06 0.03 -0.12 -0.04 0.95 0.75 3hxpA1 VAL 63 H -0.15 0.21 0.10 -0.55 8.24 7.85 3hxpA1 VAL 63 HA -0.19 0.21 0.50 -0.75 4.13 3.89 3hxpA1 VAL 63 HB -0.03 -0.04 0.07 -0.04 2.12 2.08 3hxpA1 VAL 63 HG13 0.05 0.02 -0.34 -0.04 0.97 0.66 3hxpA1 VAL 63 HG23 -0.22 -0.02 -0.04 -0.04 0.95 0.63 3hxpA1 ALA 65 HA -0.31 -0.09 0.40 -0.75 4.34 3.58 3hxpA1 ALA 65 HB3 -1.43 -0.04 0.07 -0.04 1.41 -0.03 3hxpA1 ASP 66 H 0.04 0.12 0.20 -0.55 8.40 8.22 3hxpA1 ASP 66 HA 0.08 0.17 0.43 -0.75 4.63 4.55 3hxpA1 ASP 66 HB2 0.55 0.01 -0.04 -0.04 2.71 3.19 3hxpA1 ASP 66 HB3 0.22 0.00 0.10 -0.04 2.70 2.98 3hxpA1 GLY 67 H 0.24 0.11 -0.08 -0.55 8.43 8.16 3hxpA1 GLY 67 HA2 0.71 0.00 0.34 -0.51 4.01 4.56 3hxpA1 GLY 67 HA3 0.14 0.07 0.26 -0.51 4.01 3.97 3hxpA1 TYR 68 H -0.45 0.32 -0.48 -0.55 8.29 7.13 3hxpA1 TYR 68 HA 0.25 0.01 0.59 -0.75 4.56 4.65 3hxpA1 TYR 68 HB2 -0.10 0.21 -0.03 -0.04 3.06 3.11 3hxpA1 TYR 68 HB3 -0.01 -0.02 0.11 -0.04 2.98 3.03 3hxpA1 TYR 68 HD2 -0.32 0.05 -0.13 -0.04 7.15 6.72 3hxpA1 TYR 68 HE2 -0.18 0.01 -0.10 -0.04 6.85 6.54 3hxpA1 TYR 69 H 0.21 0.81 -0.09 -0.55 8.29 8.67 3hxpA1 TYR 69 HA 0.08 0.10 0.49 -0.75 4.56 4.48 3hxpA1 TYR 69 HB2 -0.15 0.10 0.13 -0.04 3.06 3.10 3hxpA1 TYR 69 HB3 -0.24 0.00 0.16 -0.04 2.98 2.86 3hxpA1 TYR 69 HD2 -0.96 -0.01 -0.03 -0.04 7.15 6.10 3hxpA1 TYR 69 HE2 -0.52 0.04 -0.10 -0.04 6.85 6.23 3hxpA1 GLY 70 H -0.01 0.20 -0.04 -0.55 8.43 8.04 3hxpA1 GLY 70 HA2 -0.72 0.13 0.36 -0.51 4.01 3.28 3hxpA1 GLY 70 HA3 -0.16 -0.07 0.26 -0.51 4.01 3.54 3hxpA1 TYR 71 H 0.08 0.20 -0.65 -0.55 8.29 7.36 3hxpA1 TYR 71 HA -0.40 0.01 0.52 -0.75 4.56 3.94 3hxpA1 TYR 71 HB2 -0.35 0.29 0.13 -0.04 3.06 3.09 3hxpA1 TYR 71 HB3 -0.34 0.05 0.01 -0.04 2.98 2.66 3hxpA1 TYR 71 HD2 -0.10 -0.02 0.05 -0.04 7.15 7.05 3hxpA1 TYR 71 HE2 -0.04 -0.00 -0.09 -0.04 6.85 6.67 3hxpA1 PHE 72 H -0.20 0.41 -0.05 -0.55 8.34 7.95 3hxpA1 PHE 72 HA -0.18 0.07 0.65 -0.75 4.62 4.41 3hxpA1 PHE 72 HB2 -0.23 0.08 0.16 -0.04 3.15 3.12 3hxpA1 PHE 72 HB3 -0.18 0.07 -0.04 -0.04 3.06 2.88 3hxpA1 PHE 72 HD2 -0.20 0.03 0.03 -0.04 7.28 7.10 3hxpA1 PHE 72 HE2 -0.49 0.03 -0.04 -0.04 7.38 6.84 3hxpA1 PHE 72 HZ -1.21 -0.00 -0.04 -0.04 7.32 6.02 3hxpA1 LYS 73 H -0.46 0.41 -0.01 -0.55 8.42 7.81 3hxpA1 LYS 73 HA -0.19 0.14 0.36 -0.75 4.32 3.87 3hxpA1 LYS 73 HB2 -0.82 -0.01 0.02 -0.04 1.87 1.02 3hxpA1 LYS 73 HB3 -0.66 -0.06 0.06 -0.04 1.79 1.08 3hxpA1 LYS 73 HG2 -0.27 -0.03 -0.08 -0.04 1.46 1.04 3hxpA1 LYS 73 HG3 -0.21 0.04 -0.25 -0.04 1.46 1.00 3hxpA1 LYS 73 HD2 -0.10 0.06 0.07 -0.04 1.69 1.68 3hxpA1 LYS 73 HD3 -0.06 -0.06 -0.02 -0.04 1.68 1.49 3hxpA1 LYS 73 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 3hxpA1 LYS 73 HE3 -0.06 0.03 -0.01 -0.04 2.99 2.91 3hxpA1 THR 74 H -0.31 0.17 -0.52 -0.55 8.28 7.07 3hxpA1 THR 74 HA -0.17 0.10 0.51 -0.75 4.39 4.07 3hxpA1 THR 74 HB -0.44 0.07 0.18 -0.04 4.32 4.10 3hxpA1 THR 74 HG23 -0.46 -0.01 -0.12 -0.04 1.22 0.58 3hxpA1 LEU 75 H -0.21 0.36 -0.04 -0.55 8.37 7.94 3hxpA1 LEU 75 HA -0.09 -0.02 0.34 -0.75 4.35 3.83 3hxpA1 LEU 75 HB2 -0.15 0.07 0.29 -0.04 1.64 1.81 3hxpA1 LEU 75 HB3 -0.06 -0.05 0.04 -0.04 1.64 1.53 3hxpA1 LEU 75 HG -0.08 -0.07 0.07 -0.04 1.64 1.53 3hxpA1 LEU 75 HD13 -0.19 0.04 0.07 -0.04 0.93 0.82 3hxpA1 LEU 75 HD23 -0.10 -0.05 -0.11 -0.04 0.89 0.59 3hxpA1 GLY 76 H -0.06 0.56 -0.21 -0.55 8.43 8.17 3hxpA1 GLY 76 HA2 -0.03 0.05 0.18 -0.51 4.01 3.70 3hxpA1 GLY 76 HA3 -0.02 0.14 0.84 -0.51 4.01 4.46 3hxpA1 ILE 77 H 0.01 0.03 0.02 -0.55 8.25 7.77 3hxpA1 ILE 77 HA -0.00 0.08 0.32 -0.75 4.18 3.82 3hxpA1 ILE 77 HB 0.22 -0.09 0.07 -0.04 1.89 2.05 3hxpA1 ILE 77 HG12 0.07 -0.05 0.04 -0.04 1.49 1.51 3hxpA1 ILE 77 HG13 0.23 0.03 0.02 -0.04 1.21 1.45 3hxpA1 ILE 77 HG23 -0.14 -0.01 -0.33 -0.04 0.93 0.42 3hxpA1 ILE 77 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.78 3hxpA1 ASN 78 H -0.03 0.16 0.05 -0.55 8.53 8.17 3hxpA1 ASN 78 HA -0.02 0.05 0.60 -0.75 4.76 4.64 3hxpA1 ASN 78 HB2 -0.02 0.02 0.10 -0.04 2.88 2.94 3hxpA1 ASN 78 HB3 -0.03 0.02 0.10 -0.04 2.79 2.84 3hxpA1 ASN 78 HD21 -0.02 -0.03 0.02 -0.04 7.03 6.95 3hxpA1 ASN 78 HD22 -0.03 0.40 0.13 -0.04 7.74 8.20 3hxpA1 VAL 79 H -0.00 0.13 0.14 -0.55 8.24 7.96 3hxpA1 VAL 79 HA -0.12 0.11 0.60 -0.75 4.13 3.96 3hxpA1 VAL 79 HB 0.09 -0.03 0.00 -0.04 2.12 2.14 3hxpA1 VAL 79 HG13 -0.07 -0.04 -0.05 -0.04 0.97 0.76 3hxpA1 VAL 79 HG23 0.10 0.03 -0.06 -0.04 0.95 0.97 3hxpA1 VAL 80 H -0.08 0.63 0.44 -0.55 8.24 8.68 3hxpA1 VAL 80 HA -0.03 0.34 1.09 -0.75 4.13 4.77 3hxpA1 VAL 80 HB -0.03 0.03 0.14 -0.04 2.12 2.21 3hxpA1 VAL 80 HG13 -0.05 0.01 -0.16 -0.04 0.97 0.74 3hxpA1 VAL 80 HG23 -0.06 0.06 -0.31 -0.04 0.95 0.60 3hxpA1 GLY 81 H -0.07 0.07 0.25 -0.55 8.43 8.13 3hxpA1 GLY 81 HA2 0.01 0.08 0.57 -0.51 4.01 4.17 3hxpA1 GLY 81 HA3 -0.02 0.06 0.31 -0.51 4.01 3.86 3hxpA1 ALA 82 H 0.11 0.74 0.26 -0.55 8.40 8.96 3hxpA1 ALA 82 HA -0.05 0.38 0.79 -0.75 4.34 4.71 3hxpA1 ALA 82 HB3 -0.35 -0.04 -0.01 -0.04 1.41 0.97 3hxpA1 PRO 83 HA 0.10 0.29 0.27 -0.51 4.44 4.59 3hxpA1 PRO 83 HB2 0.09 -0.11 0.07 -0.04 2.28 2.29 3hxpA1 PRO 83 HB3 0.07 0.15 -0.04 -0.04 2.02 2.15 3hxpA1 PRO 83 HG2 0.11 -0.16 0.03 -0.04 2.03 1.96 3hxpA1 PRO 83 HG3 0.08 -0.08 0.14 -0.04 2.03 2.14 3hxpA1 PRO 83 HD2 -0.02 0.13 0.23 -0.04 3.68 3.99 3hxpA1 PRO 83 HD3 0.01 0.31 0.11 -0.04 3.65 4.04 3hxpA1 GLU 84 H 0.09 0.08 -0.00 -0.55 8.60 8.22 3hxpA1 GLU 84 HA 0.15 0.08 0.34 -0.75 4.29 4.11 3hxpA1 GLU 84 HB2 0.06 -0.05 0.22 -0.04 2.09 2.28 3hxpA1 GLU 84 HB3 0.06 0.09 0.06 -0.04 1.99 2.16 3hxpA1 GLU 84 HG2 0.03 -0.13 0.08 -0.04 2.34 2.28 3hxpA1 GLU 84 HG3 0.02 0.03 0.12 -0.04 2.34 2.47 3hxpA1 ASN 85 H 0.09 0.13 0.03 -0.55 8.53 8.23 3hxpA1 ASN 85 HA 0.11 0.04 0.35 -0.75 4.76 4.51 3hxpA1 ASN 85 HB2 0.17 -0.05 0.03 -0.04 2.88 2.99 3hxpA1 ASN 85 HB3 0.24 0.07 -0.06 -0.04 2.79 3.00 3hxpA1 ASN 85 HD21 -0.12 0.06 0.06 -0.04 7.03 6.98 3hxpA1 ASN 85 HD22 -0.01 -0.03 0.07 -0.04 7.74 7.72 3hxpA1 VAL 86 H 0.16 0.20 -0.52 -0.55 8.24 7.52 3hxpA1 VAL 86 HA 0.14 -0.06 0.34 -0.75 4.13 3.79 3hxpA1 VAL 86 HB -0.47 0.32 -0.01 -0.04 2.12 1.92 3hxpA1 VAL 86 HG13 -0.96 -0.01 -0.12 -0.04 0.97 -0.17 3hxpA1 VAL 86 HG23 -0.04 -0.04 0.02 -0.04 0.95 0.84 3hxpA1 PHE 87 H 0.24 0.74 -0.05 -0.55 8.34 8.72 3hxpA1 PHE 87 HA 0.02 0.10 0.65 -0.75 4.62 4.63 3hxpA1 PHE 87 HB2 -0.01 -0.02 0.02 -0.04 3.15 3.10 3hxpA1 PHE 87 HB3 -0.01 -0.00 0.09 -0.04 3.06 3.09 3hxpA1 PHE 87 HD2 -0.04 0.14 0.05 -0.04 7.28 7.38 3hxpA1 PHE 87 HE2 -0.10 0.30 -0.09 -0.04 7.38 7.45 3hxpA1 PHE 87 HZ -0.14 0.17 -0.36 -0.04 7.32 6.95 3hxpA1 LYS 88 H 0.16 0.36 -0.27 -0.55 8.42 8.12 3hxpA1 LYS 88 HA 0.08 0.16 0.67 -0.75 4.32 4.48 3hxpA1 LYS 88 HB2 0.08 -0.01 0.08 -0.04 1.87 1.98 3hxpA1 LYS 88 HB3 0.04 -0.06 0.09 -0.04 1.79 1.83 3hxpA1 LYS 88 HG2 0.07 0.07 -0.12 -0.04 1.46 1.43 3hxpA1 LYS 88 HG3 0.11 -0.03 -0.23 -0.04 1.46 1.27 3hxpA1 LYS 88 HD2 0.02 -0.05 -0.03 -0.04 1.69 1.58 3hxpA1 LYS 88 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 3hxpA1 LYS 88 HE2 0.02 0.05 -0.06 -0.04 2.99 2.96 3hxpA1 LYS 88 HE3 0.04 -0.10 -0.10 -0.04 2.99 2.79 3hxpA1 ASN 89 H 0.11 0.26 -0.24 -0.55 8.53 8.12 3hxpA1 ASN 89 HA 0.06 0.13 0.39 -0.75 4.76 4.59 3hxpA1 ASN 89 HB2 0.23 0.05 0.05 -0.04 2.88 3.18 3hxpA1 ASN 89 HB3 -0.15 0.08 0.14 -0.04 2.79 2.81 3hxpA1 ASN 89 HD21 -0.73 -0.02 -0.04 -0.04 7.03 6.20 3hxpA1 ASN 89 HD22 -2.56 -0.01 -0.02 -0.04 7.74 5.11 3hxpA1 PRO 90 HA -0.07 0.12 0.40 -0.51 4.44 4.38 3hxpA1 PRO 90 HB2 -0.29 0.09 -0.01 -0.04 2.28 2.02 3hxpA1 PRO 90 HB3 -0.14 0.06 0.08 -0.04 2.02 1.97 3hxpA1 PRO 90 HG2 -1.06 -0.06 0.14 -0.04 2.03 1.01 3hxpA1 PRO 90 HG3 -0.36 0.08 0.09 -0.04 2.03 1.79 3hxpA1 PRO 90 HD2 -0.16 0.07 0.08 -0.04 3.68 3.63 3hxpA1 PRO 90 HD3 -0.10 0.18 0.11 -0.04 3.65 3.80 3hxpA1 TYR 91 H -0.55 0.12 -0.09 -0.55 8.29 7.22 3hxpA1 TYR 91 HA 0.01 0.12 0.23 -0.75 4.56 4.17 3hxpA1 TYR 91 HB2 -0.24 -0.08 -0.08 -0.04 3.06 2.62 3hxpA1 TYR 91 HB3 -0.06 0.07 -0.08 -0.04 2.98 2.87 3hxpA1 TYR 91 HD2 -0.08 0.02 0.04 -0.04 7.15 7.09 3hxpA1 TYR 91 HE2 -0.17 0.09 -0.13 -0.04 6.85 6.60 3hxpA1 TYR 92 H 0.03 0.06 -0.81 -0.55 8.29 7.03 3hxpA1 TYR 92 HA 0.01 0.10 0.63 -0.75 4.56 4.54 3hxpA1 TYR 92 HB2 -0.09 0.06 0.23 -0.04 3.06 3.22 3hxpA1 TYR 92 HB3 -0.09 0.15 0.13 -0.04 2.98 3.13 3hxpA1 TYR 92 HD2 -0.19 0.17 -0.08 -0.04 7.15 7.01 3hxpA1 TYR 92 HE2 -0.51 -0.07 -0.06 -0.04 6.85 6.18 3hxpA1 LYS 93 H 0.13 0.26 0.16 -0.55 8.42 8.41 3hxpA1 LYS 93 HA 0.05 0.11 0.37 -0.75 4.32 4.10 3hxpA1 LYS 93 HB2 0.09 -0.07 0.06 -0.04 1.87 1.90 3hxpA1 LYS 93 HB3 0.10 0.04 0.26 -0.04 1.79 2.14 3hxpA1 LYS 93 HG2 0.06 0.17 -0.18 -0.04 1.46 1.47 3hxpA1 LYS 93 HG3 0.04 -0.12 -0.02 -0.04 1.46 1.32 3hxpA1 LYS 93 HD2 0.08 0.26 0.10 -0.04 1.69 2.09 3hxpA1 LYS 93 HD3 0.04 -0.12 -0.11 -0.04 1.68 1.45 3hxpA1 LYS 93 HE2 0.04 -0.08 -0.06 -0.04 2.99 2.85 3hxpA1 LYS 93 HE3 0.04 -0.00 -0.17 -0.04 2.99 2.82 3hxpA1 GLY 94 H 0.05 0.23 -0.34 -0.55 8.43 7.82 3hxpA1 GLY 94 HA2 0.04 -0.10 0.26 -0.51 4.01 3.70 3hxpA1 GLY 94 HA3 0.04 0.20 0.25 -0.51 4.01 3.99 3hxpA1 LYS 95 H 0.08 0.72 -0.54 -0.55 8.42 8.13 3hxpA1 LYS 95 HA 0.04 0.06 0.63 -0.75 4.32 4.30 3hxpA1 LYS 95 HB2 0.07 0.02 -0.08 -0.04 1.87 1.84 3hxpA1 LYS 95 HB3 0.05 -0.09 0.17 -0.04 1.79 1.87 3hxpA1 LYS 95 HG2 0.05 -0.07 0.02 -0.04 1.46 1.42 3hxpA1 LYS 95 HG3 0.05 0.35 -0.54 -0.04 1.46 1.28 3hxpA1 LYS 95 HD2 0.06 -0.04 -0.08 -0.04 1.69 1.59 3hxpA1 LYS 95 HD3 0.08 -0.01 -0.17 -0.04 1.68 1.55 3hxpA1 LYS 95 HE2 0.07 -0.05 -0.04 -0.04 2.99 2.93 3hxpA1 LYS 95 HE3 0.07 0.02 -0.04 -0.04 2.99 3.00 3hxpA1 THR 96 H 0.05 0.44 0.05 -0.55 8.28 8.28 3hxpA1 THR 96 HA 0.03 0.03 0.65 -0.75 4.39 4.34 3hxpA1 THR 96 HB 0.04 -0.01 -0.07 -0.04 4.32 4.24 3hxpA1 THR 96 HG23 0.03 -0.05 -0.25 -0.04 1.22 0.91 3hxpA1 ASN 97 H 0.02 0.02 0.08 -0.55 8.53 8.10 3hxpA1 ASN 97 HA -0.04 -0.01 0.25 -0.75 4.76 4.20 3hxpA1 ASN 97 HB2 0.05 0.01 -0.41 -0.04 2.88 2.49 3hxpA1 ASN 97 HB3 0.11 0.01 0.17 -0.04 2.79 3.04 3hxpA1 ASN 97 HD21 -0.48 -0.09 -0.02 -0.04 7.03 6.40 3hxpA1 ASN 97 HD22 0.21 -0.03 0.05 -0.04 7.74 7.93 3hxpA1 GLY 98 H 0.02 0.06 0.13 -0.55 8.43 8.09 3hxpA1 GLY 98 HA2 0.02 0.10 0.42 -0.51 4.01 4.04 3hxpA1 GLY 98 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 3hxpA1 VAL 99 H 0.01 0.07 -0.05 -0.55 8.24 7.72 3hxpA1 VAL 99 HA 0.01 0.28 0.96 -0.75 4.13 4.63 3hxpA1 VAL 99 HB -0.00 0.05 0.22 -0.04 2.12 2.35 3hxpA1 VAL 99 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 3hxpA1 VAL 99 HG23 -0.00 0.01 0.06 -0.04 0.95 0.97 3hxpA1 GLU 100 H 0.05 0.23 -0.27 -0.55 8.60 8.06 3hxpA1 GLU 100 HA 0.01 0.35 0.85 -0.75 4.29 4.75 3hxpA1 GLU 100 HB2 0.04 0.07 -0.23 -0.04 2.09 1.93 3hxpA1 GLU 100 HB3 -0.07 -0.03 -0.32 -0.04 1.99 1.53 3hxpA1 GLU 100 HG2 0.03 0.05 -0.12 -0.04 2.34 2.26 3hxpA1 GLU 100 HG3 -0.29 0.02 -0.14 -0.04 2.34 1.89 3hxpA1 ASN 101 H 0.02 0.46 0.18 -0.55 8.53 8.65 3hxpA1 ASN 101 HA -0.06 0.12 0.72 -0.75 4.76 4.78 3hxpA1 ASN 101 HB2 -0.02 0.20 0.19 -0.04 2.88 3.21 3hxpA1 ASN 101 HB3 -0.04 0.01 0.09 -0.04 2.79 2.81 3hxpA1 ASN 101 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.90 3hxpA1 ASN 101 HD22 -0.03 0.07 -0.01 -0.04 7.74 7.73 3hxpA1 ILE 102 H -0.15 0.00 0.10 -0.55 8.25 7.66 3hxpA1 ILE 102 HA 0.02 0.56 0.82 -0.75 4.18 4.83 3hxpA1 ILE 102 HB -0.17 -0.09 0.08 -0.04 1.89 1.67 3hxpA1 ILE 102 HG12 -0.52 -0.00 -0.00 -0.04 1.49 0.93 3hxpA1 ILE 102 HG13 -0.96 0.13 -0.14 -0.04 1.21 0.20 3hxpA1 ILE 102 HG23 -0.28 -0.03 -0.04 -0.04 0.93 0.54 3hxpA1 ILE 102 HD13 -0.21 0.02 0.08 -0.04 0.88 0.72 3hxpA1 GLY 103 H -0.04 0.04 -0.02 -0.55 8.43 7.87 3hxpA1 GLY 103 HA2 -0.02 -0.05 0.41 -0.51 4.01 3.83 3hxpA1 GLY 103 HA3 -0.01 0.28 0.82 -0.51 4.01 4.60 3hxpA1 ASP 104 H 0.00 0.18 0.17 -0.55 8.40 8.21 3hxpA1 ASP 104 HA 0.04 -0.14 0.46 -0.75 4.63 4.23 3hxpA1 ASP 104 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 3hxpA1 ASP 104 HB3 0.01 0.02 0.19 -0.04 2.70 2.89 3hxpA1 GLY 105 H 0.02 -0.11 -0.56 -0.55 8.43 7.24 3hxpA1 GLY 105 HA2 0.03 0.13 0.09 -0.51 4.01 3.76 3hxpA1 GLY 105 HA3 0.05 0.23 0.86 -0.51 4.01 4.63 3hxpA1 THR 106 H 0.02 -0.18 -0.05 -0.55 8.28 7.52 3hxpA1 THR 106 HA 0.02 0.28 0.85 -0.75 4.39 4.78 3hxpA1 THR 106 HB 0.01 0.05 -0.04 -0.04 4.32 4.30 3hxpA1 THR 106 HG23 0.02 0.03 -0.23 -0.04 1.22 0.99 3hxpA1 SER 107 H 0.01 0.02 0.09 -0.55 8.46 8.03 3hxpA1 SER 107 HA 0.00 0.07 0.41 -0.75 4.49 4.21 3hxpA1 SER 107 HB2 -0.00 0.10 0.16 -0.04 3.95 4.16 3hxpA1 SER 107 HB3 -0.00 -0.02 0.19 -0.04 3.93 4.06 3hxpA1 VAL 108 H 0.00 0.19 0.30 -0.55 8.24 8.19 3hxpA1 VAL 108 HA 0.00 0.12 0.31 -0.75 4.13 3.81 3hxpA1 VAL 108 HB 0.00 -0.02 0.01 -0.04 2.12 2.07 3hxpA1 VAL 108 HG13 0.00 0.01 -0.04 -0.04 0.97 0.91 3hxpA1 VAL 108 HG23 0.01 0.00 0.10 -0.04 0.95 1.02 3hxpA1 GLU 109 H -0.00 -0.07 -0.52 -0.55 8.60 7.46 3hxpA1 GLU 109 HA -0.01 0.21 0.59 -0.75 4.29 4.33 3hxpA1 GLU 109 HB2 -0.01 0.08 -0.02 -0.04 2.09 2.10 3hxpA1 GLU 109 HB3 -0.00 0.04 0.03 -0.04 1.99 2.01 3hxpA1 GLU 109 HG2 -0.00 -0.10 0.02 -0.04 2.34 2.21 3hxpA1 GLU 109 HG3 -0.01 -0.09 0.01 -0.04 2.34 2.21 3hxpA1 LYS 110 H -0.01 0.12 -0.09 -0.55 8.42 7.89 3hxpA1 LYS 110 HA -0.02 0.09 0.39 -0.75 4.32 4.03 3hxpA1 LYS 110 HB2 -0.01 0.07 0.06 -0.04 1.87 1.95 3hxpA1 LYS 110 HB3 -0.02 0.11 -0.00 -0.04 1.79 1.84 3hxpA1 LYS 110 HG2 -0.02 0.07 0.02 -0.04 1.46 1.49 3hxpA1 LYS 110 HG3 -0.01 -0.12 0.04 -0.04 1.46 1.33 3hxpA1 LYS 110 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 3hxpA1 LYS 110 HD3 -0.01 -0.12 0.06 -0.04 1.68 1.57 3hxpA1 LYS 110 HE2 -0.03 -0.17 -0.06 -0.04 2.99 2.69 3hxpA1 LYS 110 HE3 -0.03 0.21 -0.03 -0.04 2.99 3.11 3hxpA1 VAL 111 H -0.01 0.11 -0.56 -0.55 8.24 7.23 3hxpA1 VAL 111 HA -0.02 0.11 0.30 -0.75 4.13 3.76 3hxpA1 VAL 111 HB -0.01 0.13 -0.12 -0.04 2.12 2.08 3hxpA1 VAL 111 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 3hxpA1 VAL 111 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.77 3hxpA1 ILE 112 H -0.01 0.17 -0.33 -0.55 8.25 7.53 3hxpA1 ILE 112 HA -0.02 0.17 0.47 -0.75 4.18 4.05 3hxpA1 ILE 112 HB -0.01 -0.01 0.14 -0.04 1.89 1.97 3hxpA1 ILE 112 HG12 -0.01 0.06 0.02 -0.04 1.49 1.53 3hxpA1 ILE 112 HG13 -0.01 -0.08 0.04 -0.04 1.21 1.12 3hxpA1 ILE 112 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 3hxpA1 ILE 112 HD13 -0.01 -0.06 0.13 -0.04 0.88 0.90 3hxpA1 ASP 113 H -0.01 0.31 -0.03 -0.55 8.40 8.11 3hxpA1 ASP 113 HA -0.01 0.02 0.32 -0.75 4.63 4.20 3hxpA1 ASP 113 HB2 -0.02 0.09 0.04 -0.04 2.71 2.78 3hxpA1 ASP 113 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 3hxpA1 LEU 114 H -0.02 0.16 -0.93 -0.55 8.37 7.04 3hxpA1 LEU 114 HA -0.02 0.05 0.52 -0.75 4.35 4.15 3hxpA1 LEU 114 HB2 -0.03 0.11 -0.05 -0.04 1.64 1.63 3hxpA1 LEU 114 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.50 3hxpA1 LEU 114 HG -0.02 0.02 0.03 -0.04 1.64 1.63 3hxpA1 LEU 114 HD13 -0.02 0.08 -0.09 -0.04 0.93 0.85 3hxpA1 LEU 114 HD23 -0.02 -0.05 -0.15 -0.04 0.89 0.63 3hxpA1 ASN 115 H -0.02 0.91 -0.18 -0.55 8.53 8.69 3hxpA1 ASN 115 HA -0.02 0.03 0.38 -0.75 4.76 4.41 3hxpA1 ASN 115 HB2 -0.02 -0.02 -0.15 -0.04 2.88 2.64 3hxpA1 ASN 115 HB3 -0.02 0.01 0.08 -0.04 2.79 2.82 3hxpA1 ASN 115 HD21 -0.01 -0.08 0.02 -0.04 7.03 6.92 3hxpA1 ASN 115 HD22 -0.02 0.01 0.08 -0.04 7.74 7.78 3hxpA1 PRO 116 HA -0.04 0.12 0.47 -0.51 4.44 4.48 3hxpA1 PRO 116 HB2 -0.06 -0.12 0.07 -0.04 2.28 2.13 3hxpA1 PRO 116 HB3 -0.05 -0.04 -0.08 -0.04 2.02 1.81 3hxpA1 PRO 116 HG2 -0.03 0.03 -0.28 -0.04 2.03 1.71 3hxpA1 PRO 116 HG3 -0.04 -0.03 -0.13 -0.04 2.03 1.80 3hxpA1 PRO 116 HD2 -0.02 0.05 0.16 -0.04 3.68 3.82 3hxpA1 PRO 116 HD3 -0.03 0.20 -0.05 -0.04 3.65 3.73 3hxpA1 ASP 117 H -0.06 0.57 0.44 -0.55 8.40 8.80 3hxpA1 ASP 117 HA -0.03 0.20 0.79 -0.75 4.63 4.84 3hxpA1 ASP 117 HB2 -0.03 -0.00 0.20 -0.04 2.71 2.84 3hxpA1 ASP 117 HB3 -0.03 0.08 0.00 -0.04 2.70 2.71 3hxpA1 LEU 118 H -0.07 0.14 0.23 -0.55 8.37 8.12 3hxpA1 LEU 118 HA -0.05 0.27 0.59 -0.75 4.35 4.40 3hxpA1 LEU 118 HB2 -0.07 0.18 -0.10 -0.04 1.64 1.61 3hxpA1 LEU 118 HB3 -0.13 -0.16 -0.01 -0.04 1.64 1.30 3hxpA1 LEU 118 HG -0.17 -0.14 -0.26 -0.04 1.64 1.03 3hxpA1 LEU 118 HD13 -0.04 0.05 -0.01 -0.04 0.93 0.89 3hxpA1 LEU 118 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.66 3hxpA1 ILE 119 H -0.05 0.77 0.09 -0.55 8.25 8.52 3hxpA1 ILE 119 HA -0.08 0.12 0.94 -0.75 4.18 4.40 3hxpA1 ILE 119 HB -0.02 0.07 0.07 -0.04 1.89 1.97 3hxpA1 ILE 119 HG12 -0.03 -0.03 -0.36 -0.04 1.49 1.03 3hxpA1 ILE 119 HG13 -0.02 0.06 -0.13 -0.04 1.21 1.08 3hxpA1 ILE 119 HG23 -0.02 -0.03 -0.15 -0.04 0.93 0.68 3hxpA1 ILE 119 HD13 -0.05 0.02 -0.18 -0.04 0.88 0.64 3hxpA1 ILE 120 H -0.15 0.31 0.08 -0.55 8.25 7.94 3hxpA1 ILE 120 HA -0.02 0.23 0.99 -0.75 4.18 4.62 3hxpA1 ILE 120 HB -0.15 0.02 -0.03 -0.04 1.89 1.69 3hxpA1 ILE 120 HG12 0.04 0.16 -0.00 -0.04 1.49 1.64 3hxpA1 ILE 120 HG13 -0.13 -0.03 -0.05 -0.04 1.21 0.96 3hxpA1 ILE 120 HG23 -0.44 -0.02 0.01 -0.04 0.93 0.43 3hxpA1 ILE 120 HD13 0.05 -0.03 -0.29 -0.04 0.88 0.56 3hxpA1 VAL 121 H 0.04 0.43 0.19 -0.55 8.24 8.36 3hxpA1 VAL 121 HA -0.02 0.25 0.98 -0.75 4.13 4.59 3hxpA1 VAL 121 HB 0.05 -0.02 0.06 -0.04 2.12 2.18 3hxpA1 VAL 121 HG13 0.02 0.04 -0.38 -0.04 0.97 0.61 3hxpA1 VAL 121 HG23 0.11 0.01 -0.19 -0.04 0.95 0.83 3hxpA1 TRP 122 H 0.21 0.12 0.22 -0.55 7.97 7.97 3hxpA1 TRP 122 HA 0.16 0.22 0.59 -0.75 4.62 4.83 3hxpA1 TRP 122 HB2 -0.01 0.01 0.21 -0.04 3.23 3.39 3hxpA1 TRP 122 HB3 0.00 -0.15 0.02 -0.04 3.23 3.05 3hxpA1 TRP 122 HD1 0.20 0.30 0.05 -0.04 7.22 7.72 3hxpA1 TRP 122 HE1 -0.03 -0.01 -0.03 -0.04 10.20 10.09 3hxpA1 TRP 122 HE3 -0.11 0.05 0.11 -0.04 7.59 7.61 3hxpA1 TRP 122 HZ2 -0.58 0.04 -0.02 -0.04 7.44 6.83 3hxpA1 TRP 122 HZ3 -0.07 -0.01 0.09 -0.04 7.13 7.09 3hxpA1 TRP 122 HH2 -0.21 -0.03 0.04 -0.04 7.19 6.96 3hxpA1 THR 123 H 0.35 0.45 0.18 -0.55 8.28 8.71 3hxpA1 THR 123 HA 0.14 0.13 0.35 -0.75 4.39 4.27 3hxpA1 THR 123 HB 0.09 0.07 -0.02 -0.04 4.32 4.42 3hxpA1 THR 123 HG23 0.14 0.02 -0.46 -0.04 1.22 0.88 3hxpA1 THR 124 H 0.11 0.03 -0.10 -0.55 8.28 7.77 3hxpA1 THR 124 HA 0.05 0.26 0.81 -0.75 4.39 4.76 3hxpA1 THR 124 HB -0.00 0.06 0.16 -0.04 4.32 4.50 3hxpA1 THR 124 HG23 0.04 0.00 -0.07 -0.04 1.22 1.15 3hxpA1 GLN 125 H 0.17 0.33 -0.60 -0.55 8.47 7.82 3hxpA1 GLN 125 HA 0.15 0.00 0.37 -0.75 4.36 4.12 3hxpA1 GLN 125 HB2 0.19 0.29 0.11 -0.04 2.15 2.70 3hxpA1 GLN 125 HB3 0.14 -0.04 -0.01 -0.04 2.02 2.06 3hxpA1 GLN 125 HG2 0.55 -0.17 0.20 -0.04 2.40 2.94 3hxpA1 GLN 125 HG3 0.20 0.08 0.16 -0.04 2.39 2.78 3hxpA1 GLN 125 HE21 0.17 0.00 0.11 -0.04 6.97 7.21 3hxpA1 GLN 125 HE22 0.15 0.06 0.13 -0.04 7.69 7.99 3hxpA1 GLY 126 H 0.07 0.18 -0.19 -0.55 8.43 7.94 3hxpA1 GLY 126 HA2 0.04 0.02 0.22 -0.51 4.01 3.78 3hxpA1 GLY 126 HA3 0.04 0.21 0.85 -0.51 4.01 4.61 3hxpA1 ALA 127 H 0.06 0.07 -0.05 -0.55 8.40 7.93 3hxpA1 ALA 127 HA 0.03 0.08 0.60 -0.75 4.34 4.30 3hxpA1 ALA 127 HB3 0.04 0.06 0.02 -0.04 1.41 1.49 3hxpA1 ASP 128 H 0.02 0.12 0.15 -0.55 8.40 8.15 3hxpA1 ASP 128 HA 0.03 0.09 0.46 -0.75 4.63 4.45 3hxpA1 ASP 128 HB2 0.02 0.09 0.18 -0.04 2.71 2.96 3hxpA1 ASP 128 HB3 0.02 -0.07 0.21 -0.04 2.70 2.82 3hxpA1 ILE 129 H 0.03 0.20 0.24 -0.55 8.25 8.17 3hxpA1 ILE 129 HA 0.04 0.11 0.32 -0.75 4.18 3.89 3hxpA1 ILE 129 HB 0.03 -0.02 0.03 -0.04 1.89 1.89 3hxpA1 ILE 129 HG12 0.04 -0.05 0.18 -0.04 1.49 1.62 3hxpA1 ILE 129 HG13 0.05 0.02 0.09 -0.04 1.21 1.32 3hxpA1 ILE 129 HG23 0.04 0.02 0.02 -0.04 0.93 0.96 3hxpA1 ILE 129 HD13 0.07 0.03 0.00 -0.04 0.88 0.95 3hxpA1 LYS 130 H 0.02 -0.01 -0.24 -0.55 8.42 7.63 3hxpA1 LYS 130 HA 0.01 0.21 0.55 -0.75 4.32 4.34 3hxpA1 LYS 130 HB2 0.01 -0.10 0.08 -0.04 1.87 1.82 3hxpA1 LYS 130 HB3 0.01 0.07 -0.06 -0.04 1.79 1.76 3hxpA1 LYS 130 HG2 0.01 0.08 0.01 -0.04 1.46 1.52 3hxpA1 LYS 130 HG3 0.02 -0.05 0.00 -0.04 1.46 1.39 3hxpA1 LYS 130 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3hxpA1 LYS 130 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 3hxpA1 LYS 130 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 3hxpA1 LYS 130 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 3hxpA1 LYS 131 H 0.01 0.02 -0.12 -0.55 8.42 7.78 3hxpA1 LYS 131 HA 0.01 0.10 0.38 -0.75 4.32 4.06 3hxpA1 LYS 131 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 3hxpA1 LYS 131 HB3 0.01 0.04 -0.01 -0.04 1.79 1.79 3hxpA1 LYS 131 HG2 0.01 0.05 0.03 -0.04 1.46 1.51 3hxpA1 LYS 131 HG3 0.01 -0.09 0.08 -0.04 1.46 1.41 3hxpA1 LYS 131 HD2 0.01 -0.04 0.06 -0.04 1.69 1.68 3hxpA1 LYS 131 HD3 0.01 0.03 0.02 -0.04 1.68 1.70 3hxpA1 LYS 131 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 3hxpA1 LYS 131 HE3 0.01 -0.03 0.03 -0.04 2.99 2.97 3hxpA1 LEU 132 H 0.01 0.35 -0.18 -0.55 8.37 8.01 3hxpA1 LEU 132 HA 0.00 0.06 0.30 -0.75 4.35 3.95 3hxpA1 LEU 132 HB2 0.02 0.06 -0.04 -0.04 1.64 1.64 3hxpA1 LEU 132 HB3 0.01 0.07 -0.10 -0.04 1.64 1.58 3hxpA1 LEU 132 HG 0.00 -0.00 -0.07 -0.04 1.64 1.53 3hxpA1 LEU 132 HD13 0.02 0.00 -0.13 -0.04 0.93 0.78 3hxpA1 LEU 132 HD23 0.02 0.00 -0.16 -0.04 0.89 0.71 3hxpA1 GLU 133 H 0.01 0.20 -0.69 -0.55 8.60 7.58 3hxpA1 GLU 133 HA 0.01 0.11 0.44 -0.75 4.29 4.09 3hxpA1 GLU 133 HB2 0.01 0.33 0.16 -0.04 2.09 2.55 3hxpA1 GLU 133 HB3 0.01 -0.07 0.07 -0.04 1.99 1.95 3hxpA1 GLU 133 HG2 0.01 -0.05 0.17 -0.04 2.34 2.43 3hxpA1 GLU 133 HG3 0.02 0.44 0.28 -0.04 2.34 3.03 3hxpA1 LYS 134 H 0.00 0.43 -0.50 -0.55 8.42 7.80 3hxpA1 LYS 134 HA 0.00 0.05 0.44 -0.75 4.32 4.06 3hxpA1 LYS 134 HB2 0.00 0.31 0.18 -0.04 1.87 2.32 3hxpA1 LYS 134 HB3 0.00 -0.08 0.19 -0.04 1.79 1.86 3hxpA1 LYS 134 HG2 0.00 0.04 -0.00 -0.04 1.46 1.47 3hxpA1 LYS 134 HG3 0.00 -0.11 0.03 -0.04 1.46 1.34 3hxpA1 LYS 134 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3hxpA1 LYS 134 HD3 0.00 0.08 -0.05 -0.04 1.68 1.67 3hxpA1 LYS 134 HE2 0.00 -0.00 -0.06 -0.04 2.99 2.89 3hxpA1 LYS 134 HE3 0.00 -0.06 -0.03 -0.04 2.99 2.87 3hxpA1 ILE 135 H -0.00 0.19 -0.81 -0.55 8.25 7.08 3hxpA1 ILE 135 HA -0.01 0.12 0.85 -0.75 4.18 4.40 3hxpA1 ILE 135 HB -0.01 0.07 -0.05 -0.04 1.89 1.85 3hxpA1 ILE 135 HG12 -0.00 0.04 -0.22 -0.04 1.49 1.27 3hxpA1 ILE 135 HG13 -0.01 -0.11 -0.12 -0.04 1.21 0.94 3hxpA1 ILE 135 HG23 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3hxpA1 ILE 135 HD13 -0.00 0.11 -0.33 -0.04 0.88 0.62 3hxpA1 ALA 136 H -0.01 0.35 0.08 -0.55 8.40 8.28 3hxpA1 ALA 136 HA -0.01 0.11 0.35 -0.75 4.34 4.03 3hxpA1 ALA 136 HB3 -0.02 0.06 -0.37 -0.04 1.41 1.03 3hxpA1 PRO 137 HA 0.01 -0.03 0.43 -0.51 4.44 4.33 3hxpA1 PRO 137 HB2 0.00 -0.08 0.20 -0.04 2.28 2.37 3hxpA1 PRO 137 HB3 0.02 0.28 0.05 -0.04 2.02 2.32 3hxpA1 PRO 137 HG2 0.00 0.06 0.19 -0.04 2.03 2.24 3hxpA1 PRO 137 HG3 0.01 -0.01 0.12 -0.04 2.03 2.10 3hxpA1 PRO 137 HD2 -0.01 0.29 0.13 -0.04 3.68 4.04 3hxpA1 PRO 137 HD3 -0.01 0.08 0.18 -0.04 3.65 3.87 3hxpA1 THR 138 H 0.01 0.11 0.26 -0.55 8.28 8.11 3hxpA1 THR 138 HA 0.00 0.32 1.07 -0.75 4.39 5.03 3hxpA1 THR 138 HB 0.02 -0.04 0.17 -0.04 4.32 4.43 3hxpA1 THR 138 HG23 0.02 -0.04 -0.15 -0.04 1.22 1.02 3hxpA1 VAL 139 H 0.03 0.43 0.21 -0.55 8.24 8.36 3hxpA1 VAL 139 HA 0.06 0.15 0.86 -0.75 4.13 4.45 3hxpA1 VAL 139 HB 0.17 -0.06 -0.07 -0.04 2.12 2.11 3hxpA1 VAL 139 HG13 0.20 0.03 -0.14 -0.04 0.97 1.02 3hxpA1 VAL 139 HG23 0.05 -0.01 0.04 -0.04 0.95 0.99 3hxpA1 ALA 140 H 0.05 0.16 0.15 -0.55 8.40 8.22 3hxpA1 ALA 140 HA 0.11 0.42 0.67 -0.75 4.34 4.79 3hxpA1 ALA 140 HB3 0.08 -0.04 -0.00 -0.04 1.41 1.41 3hxpA1 VAL 141 H 0.22 0.47 0.27 -0.55 8.24 8.65 3hxpA1 VAL 141 HA 0.13 0.15 1.05 -0.75 4.13 4.70 3hxpA1 VAL 141 HB 0.34 -0.07 0.01 -0.04 2.12 2.36 3hxpA1 VAL 141 HG13 0.01 0.03 -0.11 -0.04 0.97 0.85 3hxpA1 VAL 141 HG23 0.21 0.07 -0.23 -0.04 0.95 0.97 3hxpA1 LYS 142 H 0.13 0.19 0.15 -0.55 8.42 8.33 3hxpA1 LYS 142 HA 0.19 -0.06 0.57 -0.75 4.32 4.26 3hxpA1 LYS 142 HB2 0.08 -0.02 0.18 -0.04 1.87 2.06 3hxpA1 LYS 142 HB3 0.08 0.16 0.03 -0.04 1.79 2.02 3hxpA1 LYS 142 HG2 0.08 -0.03 0.06 -0.04 1.46 1.53 3hxpA1 LYS 142 HG3 0.06 -0.01 0.08 -0.04 1.46 1.54 3hxpA1 LYS 142 HD2 0.03 0.03 0.04 -0.04 1.69 1.75 3hxpA1 LYS 142 HD3 0.03 0.01 0.04 -0.04 1.68 1.72 3hxpA1 LYS 142 HE2 0.04 -0.04 0.03 -0.04 2.99 2.99 3hxpA1 LYS 142 HE3 0.02 0.04 0.02 -0.04 2.99 3.02 3hxpA1 TYR 143 H 0.24 0.05 0.26 -0.55 8.29 8.29 3hxpA1 TYR 143 HA 0.23 0.04 0.46 -0.75 4.56 4.54 3hxpA1 TYR 143 HB2 -0.40 -0.07 0.18 -0.04 3.06 2.72 3hxpA1 TYR 143 HB3 -0.15 0.05 0.11 -0.04 2.98 2.95 3hxpA1 TYR 143 HD2 -0.12 -0.09 0.09 -0.04 7.15 6.98 3hxpA1 TYR 143 HE2 -0.19 0.02 -0.01 -0.04 6.85 6.63 3hxpA1 ASP 144 H 0.36 0.09 0.14 -0.55 8.40 8.44 3hxpA1 ASP 144 HA -0.03 0.08 0.28 -0.75 4.63 4.21 3hxpA1 ASP 144 HB2 -0.59 -0.03 -0.33 -0.04 2.71 1.72 3hxpA1 ASP 144 HB3 -0.24 0.09 0.12 -0.04 2.70 2.62 3hxpA1 LYS 145 H 0.07 0.14 -1.00 -0.55 8.42 7.08 3hxpA1 LYS 145 HA -0.01 0.05 0.39 -0.75 4.32 3.99 3hxpA1 LYS 145 HB2 0.05 -0.06 -0.00 -0.04 1.87 1.82 3hxpA1 LYS 145 HB3 0.02 -0.10 0.08 -0.04 1.79 1.75 3hxpA1 LYS 145 HG2 0.00 0.04 0.03 -0.04 1.46 1.49 3hxpA1 LYS 145 HG3 0.01 -0.07 0.01 -0.04 1.46 1.37 3hxpA1 LYS 145 HD2 -0.02 0.05 -0.52 -0.04 1.69 1.16 3hxpA1 LYS 145 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.52 3hxpA1 LYS 145 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 3hxpA1 LYS 145 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.83 3hxpA1 LEU 146 H -0.00 0.01 -0.12 -0.55 8.37 7.71 3hxpA1 LEU 146 HA -0.03 0.14 0.51 -0.75 4.35 4.22 3hxpA1 LEU 146 HB2 -0.11 0.06 -0.03 -0.04 1.64 1.52 3hxpA1 LEU 146 HB3 -0.08 -0.25 0.02 -0.04 1.64 1.28 3hxpA1 LEU 146 HG -0.16 -0.00 -0.06 -0.04 1.64 1.37 3hxpA1 LEU 146 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 3hxpA1 LEU 146 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 3hxpA1 ASP 147 H -0.03 -0.03 0.01 -0.55 8.40 7.79 3hxpA1 ASP 147 HA 0.01 0.30 0.48 -0.75 4.63 4.66 3hxpA1 ASP 147 HB2 0.01 0.17 0.12 -0.04 2.71 2.97 3hxpA1 ASP 147 HB3 0.01 -0.35 0.14 -0.04 2.70 2.46 3hxpA1 ASN 148 H 0.04 0.03 0.20 -0.55 8.53 8.26 3hxpA1 ASN 148 HA 0.09 0.24 0.76 -0.75 4.76 5.10 3hxpA1 ASN 148 HB2 0.06 0.08 0.01 -0.04 2.88 3.00 3hxpA1 ASN 148 HB3 0.06 -0.03 0.15 -0.04 2.79 2.94 3hxpA1 ASN 148 HD21 0.03 0.05 -0.06 -0.04 7.03 7.01 3hxpA1 ASN 148 HD22 0.08 -0.01 -0.00 -0.04 7.74 7.76 3hxpA1 ILE 149 H 0.06 0.03 0.19 -0.55 8.25 7.99 3hxpA1 ILE 149 HA 0.04 0.21 0.55 -0.75 4.18 4.23 3hxpA1 ILE 149 HB 0.10 -0.05 0.15 -0.04 1.89 2.04 3hxpA1 ILE 149 HG12 0.12 -0.08 0.04 -0.04 1.49 1.53 3hxpA1 ILE 149 HG13 0.21 0.10 0.03 -0.04 1.21 1.50 3hxpA1 ILE 149 HG23 0.17 0.03 -0.10 -0.04 0.93 0.99 3hxpA1 ILE 149 HD13 0.07 0.03 -0.03 -0.04 0.88 0.91 3hxpA1 GLU 150 H 0.03 0.02 0.03 -0.55 8.60 8.13 3hxpA1 GLU 150 HA 0.00 0.15 0.40 -0.75 4.29 4.10 3hxpA1 GLU 150 HB2 -0.02 -0.16 0.05 -0.04 2.09 1.92 3hxpA1 GLU 150 HB3 -0.02 0.10 0.03 -0.04 1.99 2.06 3hxpA1 GLU 150 HG2 0.03 -0.11 0.09 -0.04 2.34 2.32 3hxpA1 GLU 150 HG3 0.01 0.09 0.05 -0.04 2.34 2.46 3hxpA1 GLN 151 H -0.05 0.02 -0.81 -0.55 8.47 7.07 3hxpA1 GLN 151 HA -0.32 0.04 0.26 -0.75 4.36 3.58 3hxpA1 GLN 151 HB2 -0.16 0.26 -0.13 -0.04 2.15 2.08 3hxpA1 GLN 151 HB3 -0.12 0.17 -0.15 -0.04 2.02 1.88 3hxpA1 GLN 151 HG2 -0.38 0.01 -0.07 -0.04 2.40 1.93 3hxpA1 GLN 151 HG3 -1.10 0.00 -0.22 -0.04 2.39 1.03 3hxpA1 GLN 151 HE21 -1.11 0.03 0.00 -0.04 6.97 5.85 3hxpA1 GLN 151 HE22 -1.96 -0.03 0.11 -0.04 7.69 5.76 3hxpA1 LEU 152 H -0.01 0.33 -0.55 -0.55 8.37 7.60 3hxpA1 LEU 152 HA -0.02 0.09 0.53 -0.75 4.35 4.20 3hxpA1 LEU 152 HB2 0.08 -0.03 0.09 -0.04 1.64 1.74 3hxpA1 LEU 152 HB3 -0.05 0.16 0.11 -0.04 1.64 1.81 3hxpA1 LEU 152 HG -0.10 0.03 0.03 -0.04 1.64 1.56 3hxpA1 LEU 152 HD13 -0.65 -0.01 0.05 -0.04 0.93 0.28 3hxpA1 LEU 152 HD23 -0.02 -0.00 -0.27 -0.04 0.89 0.56 3hxpA1 LYS 153 H -0.06 0.25 -0.22 -0.55 8.42 7.83 3hxpA1 LYS 153 HA -0.02 0.06 0.44 -0.75 4.32 4.04 3hxpA1 LYS 153 HB2 -0.03 0.12 0.16 -0.04 1.87 2.08 3hxpA1 LYS 153 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 3hxpA1 LYS 153 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.42 3hxpA1 LYS 153 HG3 0.03 0.02 0.03 -0.04 1.46 1.50 3hxpA1 LYS 153 HD2 0.03 0.01 -0.01 -0.04 1.69 1.68 3hxpA1 LYS 153 HD3 0.06 -0.00 -0.04 -0.04 1.68 1.66 3hxpA1 LYS 153 HE2 0.03 -0.09 -0.02 -0.04 2.99 2.86 3hxpA1 LYS 153 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 3hxpA1 GLU 154 H -0.17 0.35 -0.23 -0.55 8.60 8.00 3hxpA1 GLU 154 HA -0.06 0.04 0.42 -0.75 4.29 3.94 3hxpA1 GLU 154 HB2 -0.16 -0.04 0.05 -0.04 2.09 1.89 3hxpA1 GLU 154 HB3 -0.42 0.12 0.11 -0.04 1.99 1.76 3hxpA1 GLU 154 HG2 -0.14 -0.05 -0.05 -0.04 2.34 2.07 3hxpA1 GLU 154 HG3 -0.05 0.08 -0.23 -0.04 2.34 2.10 3hxpA1 PHE 155 H -0.34 0.36 -0.16 -0.55 8.34 7.64 3hxpA1 PHE 155 HA -0.18 0.07 0.25 -0.75 4.62 4.01 3hxpA1 PHE 155 HB2 -0.37 0.02 0.09 -0.04 3.15 2.86 3hxpA1 PHE 155 HB3 -0.50 -0.01 0.08 -0.04 3.06 2.59 3hxpA1 PHE 155 HD2 -0.50 -0.00 -0.05 -0.04 7.28 6.68 3hxpA1 PHE 155 HE2 -0.72 -0.04 -0.06 -0.04 7.38 6.51 3hxpA1 PHE 155 HZ -0.87 -0.05 -0.08 -0.04 7.32 6.28 3hxpA1 ALA 156 H -0.03 0.07 -1.45 -0.55 8.40 6.45 3hxpA1 ALA 156 HA -0.05 0.07 0.77 -0.75 4.34 4.38 3hxpA1 ALA 156 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 3hxpA1 LYS 157 H -0.04 0.36 0.10 -0.55 8.42 8.29 3hxpA1 LYS 157 HA -0.05 -0.04 0.25 -0.75 4.32 3.72 3hxpA1 LYS 157 HB2 -0.02 -0.07 0.10 -0.04 1.87 1.84 3hxpA1 LYS 157 HB3 -0.02 0.10 0.22 -0.04 1.79 2.05 3hxpA1 LYS 157 HG2 -0.02 0.06 0.07 -0.04 1.46 1.52 3hxpA1 LYS 157 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.43 3hxpA1 LYS 157 HD2 0.02 -0.05 0.01 -0.04 1.69 1.63 3hxpA1 LYS 157 HD3 0.05 -0.01 0.02 -0.04 1.68 1.70 3hxpA1 LYS 157 HE2 0.03 -0.00 0.01 -0.04 2.99 2.99 3hxpA1 LYS 157 HE3 0.04 -0.04 0.00 -0.04 2.99 2.95 3hxpA1 THR 159 HA -0.16 -0.05 0.31 -0.75 4.39 3.73 3hxpA1 THR 159 HB -0.11 -0.06 0.04 -0.04 4.32 4.16 3hxpA1 THR 159 HG23 -0.01 -0.01 0.06 -0.04 1.22 1.23 3hxpA1 GLY 160 H -0.13 -0.09 0.09 -0.55 8.43 7.76 3hxpA1 GLY 160 HA2 -0.14 0.05 0.28 -0.51 4.01 3.69 3hxpA1 GLY 160 HA3 -0.39 0.08 0.63 -0.51 4.01 3.81 3hxpA1 THR 161 H -0.07 0.29 0.13 -0.55 8.28 8.08 3hxpA1 THR 161 HA -0.00 0.17 0.98 -0.75 4.39 4.78 3hxpA1 THR 161 HB -0.01 -0.06 0.20 -0.04 4.32 4.41 3hxpA1 THR 161 HG23 0.00 0.03 -0.16 -0.04 1.22 1.05 3hxpA1 GLU 162 H -0.01 0.27 -0.01 -0.55 8.60 8.31 3hxpA1 GLU 162 HA -0.00 0.15 0.64 -0.75 4.29 4.32 3hxpA1 GLU 162 HB2 0.00 0.03 0.05 -0.04 2.09 2.13 3hxpA1 GLU 162 HB3 0.01 -0.02 0.05 -0.04 1.99 1.99 3hxpA1 GLU 162 HG2 -0.01 0.02 -0.05 -0.04 2.34 2.27 3hxpA1 GLU 162 HG3 -0.02 0.03 -0.20 -0.04 2.34 2.11 3hxpA1 ASP 163 H 0.01 0.16 -0.01 -0.55 8.40 8.02 3hxpA1 ASP 163 HA 0.02 0.09 0.43 -0.75 4.63 4.42 3hxpA1 ASP 163 HB2 0.02 0.06 0.04 -0.04 2.71 2.79 3hxpA1 ASP 163 HB3 0.02 0.03 0.09 -0.04 2.70 2.80 3hxpA1 LYS 164 H 0.02 0.13 -0.42 -0.55 8.42 7.59 3hxpA1 LYS 164 HA 0.03 0.14 0.62 -0.75 4.32 4.36 3hxpA1 LYS 164 HB2 0.01 -0.05 0.09 -0.04 1.87 1.89 3hxpA1 LYS 164 HB3 -0.00 0.10 0.11 -0.04 1.79 1.96 3hxpA1 LYS 164 HG2 -0.01 0.55 0.16 -0.04 1.46 2.11 3hxpA1 LYS 164 HG3 0.02 -0.12 0.08 -0.04 1.46 1.40 3hxpA1 LYS 164 HD2 0.02 -0.11 0.07 -0.04 1.69 1.63 3hxpA1 LYS 164 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 3hxpA1 LYS 164 HE2 -0.01 0.16 -0.05 -0.04 2.99 3.06 3hxpA1 LYS 164 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 3hxpA1 ALA 165 H 0.02 0.11 -0.29 -0.55 8.40 7.69 3hxpA1 ALA 165 HA 0.05 0.11 0.55 -0.75 4.34 4.29 3hxpA1 ALA 165 HB3 0.01 0.05 0.15 -0.04 1.41 1.59 3hxpA1 GLU 166 H 0.05 0.76 0.12 -0.55 8.60 8.99 3hxpA1 GLU 166 HA 0.08 -0.01 0.39 -0.75 4.29 4.00 3hxpA1 GLU 166 HB2 0.04 -0.01 0.03 -0.04 2.09 2.11 3hxpA1 GLU 166 HB3 0.04 -0.00 0.10 -0.04 1.99 2.08 3hxpA1 GLU 166 HG2 0.03 0.29 0.25 -0.04 2.34 2.87 3hxpA1 GLU 166 HG3 0.04 0.10 -0.09 -0.04 2.34 2.34 3hxpA1 LYS 167 H 0.08 0.15 -0.84 -0.55 8.42 7.25 3hxpA1 LYS 167 HA 0.04 0.04 0.38 -0.75 4.32 4.03 3hxpA1 LYS 167 HB2 0.05 0.17 0.13 -0.04 1.87 2.18 3hxpA1 LYS 167 HB3 0.08 0.21 0.03 -0.04 1.79 2.07 3hxpA1 LYS 167 HG2 0.03 -0.07 0.07 -0.04 1.46 1.46 3hxpA1 LYS 167 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 3hxpA1 LYS 167 HD2 0.09 0.10 -0.09 -0.04 1.69 1.75 3hxpA1 LYS 167 HD3 0.09 -0.04 -0.71 -0.04 1.68 0.99 3hxpA1 LYS 167 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.92 3hxpA1 LYS 167 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 3hxpA1 TRP 168 H 0.25 0.40 -0.32 -0.55 7.97 7.75 3hxpA1 TRP 168 HA 0.01 0.08 0.54 -0.75 4.62 4.49 3hxpA1 TRP 168 HB2 -0.05 0.15 0.13 -0.04 3.23 3.42 3hxpA1 TRP 168 HB3 -0.05 0.09 0.18 -0.04 3.23 3.41 3hxpA1 TRP 168 HD1 -0.05 0.09 0.00 -0.04 7.22 7.21 3hxpA1 TRP 168 HE1 -0.12 0.02 -0.10 -0.04 10.20 9.96 3hxpA1 TRP 168 HE3 -0.11 0.06 -0.11 -0.04 7.59 7.39 3hxpA1 TRP 168 HZ2 -0.77 0.05 -0.01 -0.04 7.44 6.67 3hxpA1 TRP 168 HZ3 -0.36 -0.02 -0.02 -0.04 7.13 6.68 3hxpA1 TRP 168 HH2 -1.38 0.01 -0.05 -0.04 7.19 5.72 3hxpA1 LEU 169 H 0.27 0.47 0.01 -0.55 8.37 8.58 3hxpA1 LEU 169 HA -0.08 -0.04 0.37 -0.75 4.35 3.85 3hxpA1 LEU 169 HB2 0.09 0.14 0.06 -0.04 1.64 1.89 3hxpA1 LEU 169 HB3 0.10 -0.02 0.05 -0.04 1.64 1.72 3hxpA1 LEU 169 HG 0.40 0.06 0.07 -0.04 1.64 2.13 3hxpA1 LEU 169 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.88 3hxpA1 LEU 169 HD23 0.26 -0.01 0.00 -0.04 0.89 1.10 3hxpA1 ALA 170 H -0.02 0.27 -0.78 -0.55 8.40 7.33 3hxpA1 ALA 170 HA -0.04 0.04 0.46 -0.75 4.34 4.04 3hxpA1 ALA 170 HB3 -0.02 0.07 0.06 -0.04 1.41 1.48 3hxpA1 LYS 171 H -0.14 0.34 -0.01 -0.55 8.42 8.06 3hxpA1 LYS 171 HA -0.11 0.03 0.40 -0.75 4.32 3.90 3hxpA1 LYS 171 HB2 -0.10 0.09 0.20 -0.04 1.87 2.02 3hxpA1 LYS 171 HB3 -0.32 0.04 0.15 -0.04 1.79 1.62 3hxpA1 LYS 171 HG2 -0.08 -0.06 0.04 -0.04 1.46 1.31 3hxpA1 LYS 171 HG3 -0.04 0.01 0.05 -0.04 1.46 1.44 3hxpA1 LYS 171 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 3hxpA1 LYS 171 HD3 0.01 -0.00 -0.01 -0.04 1.68 1.64 3hxpA1 LYS 171 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 3hxpA1 LYS 171 HE3 0.04 0.02 0.03 -0.04 2.99 3.04 3hxpA1 TRP 172 H -0.44 0.62 -0.15 -0.55 7.97 7.45 3hxpA1 TRP 172 HA -0.48 0.03 0.43 -0.75 4.62 3.85 3hxpA1 TRP 172 HB2 -1.88 0.02 0.01 -0.04 3.23 1.34 3hxpA1 TRP 172 HB3 -0.69 0.02 0.11 -0.04 3.23 2.63 3hxpA1 TRP 172 HD1 -0.14 0.01 -0.07 -0.04 7.22 6.98 3hxpA1 TRP 172 HE1 0.01 -0.02 -0.06 -0.04 10.20 10.08 3hxpA1 TRP 172 HE3 -0.31 0.03 -0.04 -0.04 7.59 7.22 3hxpA1 TRP 172 HZ2 0.02 -0.02 -0.09 -0.04 7.44 7.31 3hxpA1 TRP 172 HZ3 -0.02 0.01 -0.18 -0.04 7.13 6.89 3hxpA1 TRP 172 HH2 -0.01 0.03 -0.17 -0.04 7.19 6.99 3hxpA1 ASP 173 H -0.08 0.57 -0.03 -0.55 8.40 8.31 3hxpA1 ASP 173 HA -0.23 -0.02 0.36 -0.75 4.63 3.99 3hxpA1 ASP 173 HB2 -0.07 0.12 0.15 -0.04 2.71 2.86 3hxpA1 ASP 173 HB3 -0.07 -0.05 0.08 -0.04 2.70 2.62 3hxpA1 LYS 174 H -0.17 0.25 -0.89 -0.55 8.42 7.05 3hxpA1 LYS 174 HA -0.13 0.03 0.53 -0.75 4.32 4.00 3hxpA1 LYS 174 HB2 -0.10 0.27 0.12 -0.04 1.87 2.12 3hxpA1 LYS 174 HB3 -0.12 0.09 0.10 -0.04 1.79 1.81 3hxpA1 LYS 174 HG2 -0.07 -0.03 -0.02 -0.04 1.46 1.31 3hxpA1 LYS 174 HG3 -0.08 -0.06 0.00 -0.04 1.46 1.28 3hxpA1 LYS 174 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 3hxpA1 LYS 174 HD3 -0.06 0.05 -0.03 -0.04 1.68 1.60 3hxpA1 LYS 174 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.88 3hxpA1 LYS 174 HE3 -0.05 -0.02 -0.01 -0.04 2.99 2.88 3hxpA1 LYS 175 H -0.24 0.57 0.17 -0.55 8.42 8.36 3hxpA1 LYS 175 HA -0.16 -0.00 0.46 -0.75 4.32 3.86 3hxpA1 LYS 175 HB2 -0.39 0.05 0.21 -0.04 1.87 1.70 3hxpA1 LYS 175 HB3 -0.25 -0.05 -0.02 -0.04 1.79 1.44 3hxpA1 LYS 175 HG2 -0.08 -0.03 0.06 -0.04 1.46 1.37 3hxpA1 LYS 175 HG3 -0.08 0.12 0.05 -0.04 1.46 1.51 3hxpA1 LYS 175 HD2 0.07 -0.05 -0.01 -0.04 1.69 1.66 3hxpA1 LYS 175 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.61 3hxpA1 LYS 175 HE2 0.07 -0.03 -0.04 -0.04 2.99 2.95 3hxpA1 LYS 175 HE3 0.07 0.00 -0.03 -0.04 2.99 2.99 3hxpA1 VAL 176 H -0.56 0.57 -0.13 -0.55 8.24 7.57 3hxpA1 VAL 176 HA -0.41 -0.01 0.29 -0.75 4.13 3.24 3hxpA1 VAL 176 HB -0.40 0.11 0.03 -0.04 2.12 1.82 3hxpA1 VAL 176 HG13 -0.23 0.02 -0.05 -0.04 0.97 0.66 3hxpA1 VAL 176 HG23 -1.08 0.01 -0.04 -0.04 0.95 -0.21 3hxpA1 ALA 177 H -0.21 0.28 -0.36 -0.55 8.40 7.57 3hxpA1 ALA 177 HA -0.11 0.02 0.34 -0.75 4.34 3.84 3hxpA1 ALA 177 HB3 -0.10 0.04 0.13 -0.04 1.41 1.44 3hxpA1 ALA 178 H -0.12 0.36 -0.06 -0.55 8.40 8.03 3hxpA1 ALA 178 HA -0.07 -0.04 0.38 -0.75 4.34 3.86 3hxpA1 ALA 178 HB3 -0.08 0.02 0.15 -0.04 1.41 1.45 3hxpA1 ALA 179 H -0.14 0.61 -0.02 -0.55 8.40 8.31 3hxpA1 ALA 179 HA -0.08 -0.06 0.28 -0.75 4.34 3.72 3hxpA1 ALA 179 HB3 -0.14 -0.01 0.00 -0.04 1.41 1.22 3hxpA1 LYS 180 H -0.13 0.94 0.03 -0.55 8.42 8.70 3hxpA1 LYS 180 HA -0.07 -0.02 0.38 -0.75 4.32 3.85 3hxpA1 LYS 180 HB2 -0.11 0.15 0.16 -0.04 1.87 2.03 3hxpA1 LYS 180 HB3 -0.08 -0.01 0.09 -0.04 1.79 1.74 3hxpA1 LYS 180 HG2 -0.05 -0.06 -0.00 -0.04 1.46 1.31 3hxpA1 LYS 180 HG3 -0.05 0.07 0.10 -0.04 1.46 1.54 3hxpA1 LYS 180 HD2 -0.07 0.06 -0.04 -0.04 1.69 1.59 3hxpA1 LYS 180 HD3 -0.05 -0.09 -0.05 -0.04 1.68 1.44 3hxpA1 LYS 180 HE2 -0.02 0.05 -0.32 -0.04 2.99 2.65 3hxpA1 LYS 180 HE3 -0.03 -0.11 -0.11 -0.04 2.99 2.71 3hxpA1 THR 181 H -0.07 0.58 -0.29 -0.55 8.28 7.95 3hxpA1 THR 181 HA -0.04 0.01 0.56 -0.75 4.39 4.16 3hxpA1 THR 181 HB -0.05 -0.01 0.26 -0.04 4.32 4.49 3hxpA1 THR 181 HG23 -0.03 -0.03 -0.08 -0.04 1.22 1.03 3hxpA1 LYS 182 H -0.05 0.45 0.17 -0.55 8.42 8.43 3hxpA1 LYS 182 HA -0.04 -0.04 0.33 -0.75 4.32 3.82 3hxpA1 LYS 182 HB2 -0.05 0.11 0.04 -0.04 1.87 1.92 3hxpA1 LYS 182 HB3 -0.05 0.05 -0.08 -0.04 1.79 1.67 3hxpA1 LYS 182 HG2 -0.04 -0.06 0.03 -0.04 1.46 1.35 3hxpA1 LYS 182 HG3 -0.04 -0.05 -0.04 -0.04 1.46 1.29 3hxpA1 LYS 182 HD2 -0.04 0.10 0.01 -0.04 1.69 1.71 3hxpA1 LYS 182 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 3hxpA1 LYS 182 HE2 -0.03 0.04 -0.01 -0.04 2.99 2.96 3hxpA1 LYS 182 HE3 -0.03 -0.07 -0.02 -0.04 2.99 2.83 3hxpA1 ILE 183 H -0.06 0.67 -0.46 -0.55 8.25 7.85 3hxpA1 ILE 183 HA -0.07 0.12 0.37 -0.75 4.18 3.85 3hxpA1 ILE 183 HB -0.06 0.11 0.03 -0.04 1.89 1.93 3hxpA1 ILE 183 HG12 -0.06 0.01 -0.07 -0.04 1.49 1.33 3hxpA1 ILE 183 HG13 -0.06 -0.09 -0.20 -0.04 1.21 0.82 3hxpA1 ILE 183 HG23 -0.07 -0.01 -0.23 -0.04 0.93 0.58 3hxpA1 ILE 183 HD13 -0.06 -0.01 -0.17 -0.04 0.88 0.60 3hxpA1 LYS 184 H -0.05 0.52 0.09 -0.55 8.42 8.43 3hxpA1 LYS 184 HA -0.03 0.05 0.45 -0.75 4.32 4.04 3hxpA1 LYS 184 HB2 -0.03 0.16 0.34 -0.04 1.87 2.30 3hxpA1 LYS 184 HB3 -0.02 -0.13 0.10 -0.04 1.79 1.70 3hxpA1 LYS 184 HG2 -0.03 0.05 0.18 -0.04 1.46 1.63 3hxpA1 LYS 184 HG3 -0.02 -0.07 0.12 -0.04 1.46 1.45 3hxpA1 LYS 184 HD2 -0.01 -0.14 0.12 -0.04 1.69 1.62 3hxpA1 LYS 184 HD3 -0.01 0.20 0.20 -0.04 1.68 2.04 3hxpA1 LYS 184 HE2 0.01 -0.09 0.11 -0.04 2.99 2.99 3hxpA1 LYS 184 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 3hxpA1 LYS 185 H -0.03 0.66 -0.48 -0.55 8.42 8.01 3hxpA1 LYS 185 HA -0.01 0.00 0.60 -0.75 4.32 4.16 3hxpA1 LYS 185 HB2 -0.02 -0.06 -0.02 -0.04 1.87 1.72 3hxpA1 LYS 185 HB3 -0.03 0.14 -0.05 -0.04 1.79 1.81 3hxpA1 LYS 185 HG2 -0.01 0.02 0.12 -0.04 1.46 1.55 3hxpA1 LYS 185 HG3 -0.01 -0.07 0.08 -0.04 1.46 1.42 3hxpA1 LYS 185 HD2 -0.01 -0.07 0.00 -0.04 1.69 1.57 3hxpA1 LYS 185 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 3hxpA1 LYS 185 HE2 -0.02 0.12 -0.04 -0.04 2.99 3.00 3hxpA1 LYS 185 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.93 3hxpA1 ALA 186 H -0.04 0.63 -0.19 -0.55 8.40 8.25 3hxpA1 ALA 186 HA -0.01 0.06 0.94 -0.75 4.34 4.58 3hxpA1 ALA 186 HB3 -0.04 0.01 0.20 -0.04 1.41 1.54 3hxpA1 VAL 187 H -0.04 0.08 0.08 -0.55 8.24 7.81 3hxpA1 VAL 187 HA -0.01 0.16 0.84 -0.75 4.13 4.37 3hxpA1 VAL 187 HB -0.21 -0.17 0.02 -0.04 2.12 1.72 3hxpA1 VAL 187 HG13 -0.30 0.03 -0.19 -0.04 0.97 0.46 3hxpA1 VAL 187 HG23 -0.09 0.14 -0.32 -0.04 0.95 0.64 3hxpA1 GLY 188 H -0.01 0.20 0.07 -0.55 8.43 8.15 3hxpA1 GLY 188 HA2 0.00 0.17 0.46 -0.51 4.01 4.14 3hxpA1 GLY 188 HA3 0.02 -0.10 0.44 -0.51 4.01 3.86 3hxpA1 ASP 189 H 0.03 0.08 0.23 -0.55 8.40 8.20 3hxpA1 ASP 189 HA 0.03 0.25 0.91 -0.75 4.63 5.06 3hxpA1 ASP 189 HB2 0.02 -0.08 0.03 -0.04 2.71 2.65 3hxpA1 ASP 189 HB3 0.03 -0.05 0.23 -0.04 2.70 2.87 3hxpA1 LYS 190 H 0.06 0.47 0.03 -0.55 8.42 8.43 3hxpA1 LYS 190 HA 0.09 -0.00 0.46 -0.75 4.32 4.12 3hxpA1 LYS 190 HB2 0.20 0.30 0.16 -0.04 1.87 2.49 3hxpA1 LYS 190 HB3 0.34 -0.06 0.06 -0.04 1.79 2.08 3hxpA1 LYS 190 HG2 0.18 0.03 0.07 -0.04 1.46 1.70 3hxpA1 LYS 190 HG3 0.09 -0.10 0.13 -0.04 1.46 1.54 3hxpA1 LYS 190 HD2 0.08 -0.12 0.02 -0.04 1.69 1.63 3hxpA1 LYS 190 HD3 0.13 0.17 0.04 -0.04 1.68 1.98 3hxpA1 LYS 190 HE2 0.03 -0.06 0.01 -0.04 2.99 2.93 3hxpA1 LYS 190 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3hxpA1 THR 191 H 0.15 0.00 0.21 -0.55 8.28 8.10 3hxpA1 THR 191 HA 0.15 0.87 1.12 -0.75 4.39 5.78 3hxpA1 THR 191 HB 0.13 -0.10 -0.04 -0.04 4.32 4.27 3hxpA1 THR 191 HG23 0.08 0.03 -0.37 -0.04 1.22 0.92 3hxpA1 ILE 192 H 0.21 0.57 0.13 -0.55 8.25 8.62 3hxpA1 ILE 192 HA 0.27 0.21 0.97 -0.75 4.18 4.89 3hxpA1 ILE 192 HB 0.12 0.04 -0.15 -0.04 1.89 1.86 3hxpA1 ILE 192 HG12 0.08 -0.00 -0.22 -0.04 1.49 1.31 3hxpA1 ILE 192 HG13 0.10 -0.07 -0.53 -0.04 1.21 0.66 3hxpA1 ILE 192 HG23 0.05 0.03 -0.13 -0.04 0.93 0.83 3hxpA1 ILE 192 HD13 0.61 0.04 -0.23 -0.04 0.88 1.25 3hxpA1 SER 193 H 0.27 0.56 0.31 -0.55 8.46 9.06 3hxpA1 SER 193 HA 0.41 0.24 1.03 -0.75 4.49 5.42 3hxpA1 SER 193 HB2 0.27 0.07 0.02 -0.04 3.95 4.27 3hxpA1 SER 193 HB3 0.26 -0.05 -0.02 -0.04 3.93 4.07 3hxpA1 ILE 194 H 0.38 0.34 0.07 -0.55 8.25 8.49 3hxpA1 ILE 194 HA 0.35 0.18 0.65 -0.75 4.18 4.60 3hxpA1 ILE 194 HB 0.42 -0.01 0.09 -0.04 1.89 2.35 3hxpA1 ILE 194 HG12 0.13 -0.02 -0.09 -0.04 1.49 1.47 3hxpA1 ILE 194 HG13 0.06 0.02 -0.09 -0.04 1.21 1.15 3hxpA1 ILE 194 HG23 0.28 0.08 0.10 -0.04 0.93 1.34 3hxpA1 ILE 194 HD13 -0.05 0.00 -0.28 -0.04 0.88 0.52 3hxpA1 GLN 196 HA 0.23 0.09 0.35 -0.75 4.36 4.27 3hxpA1 GLN 196 HB2 0.49 -0.09 -0.00 -0.04 2.15 2.52 3hxpA1 GLN 196 HB3 0.35 -0.01 -0.18 -0.04 2.02 2.13 3hxpA1 GLN 196 HG2 0.33 0.03 -0.01 -0.04 2.40 2.71 3hxpA1 GLN 196 HG3 0.82 -0.03 -0.07 -0.04 2.39 3.07 3hxpA1 GLN 196 HE21 0.10 -0.09 -0.05 -0.04 6.97 6.89 3hxpA1 GLN 196 HE22 0.16 -0.03 -0.14 -0.04 7.69 7.63 3hxpA1 THR 197 H -0.04 0.34 0.21 -0.55 8.28 8.24 3hxpA1 THR 197 HA -0.31 0.23 1.17 -0.75 4.39 4.73 3hxpA1 THR 197 HB -0.43 0.08 -0.04 -0.04 4.32 3.90 3hxpA1 THR 197 HG23 -0.52 -0.03 -0.13 -0.04 1.22 0.49 3hxpA1 ASN 198 H -0.41 0.93 0.15 -0.55 8.53 8.66 3hxpA1 ASN 198 HA -0.16 0.05 0.78 -0.75 4.76 4.67 3hxpA1 ASN 198 HB2 -0.58 0.04 -0.18 -0.04 2.88 2.12 3hxpA1 ASN 198 HB3 -0.64 -0.01 0.11 -0.04 2.79 2.21 3hxpA1 ASN 198 HD21 -0.36 -0.00 -0.05 -0.04 7.03 6.57 3hxpA1 ASN 198 HD22 -0.35 -0.04 -0.02 -0.04 7.74 7.29 3hxpA1 GLY 199 H -0.16 0.20 -0.03 -0.55 8.43 7.89 3hxpA1 GLY 199 HA2 -0.12 0.01 0.35 -0.51 4.01 3.74 3hxpA1 GLY 199 HA3 -0.13 0.06 0.64 -0.51 4.01 4.06 3hxpA1 LYS 200 H -0.12 0.17 0.27 -0.55 8.42 8.18 3hxpA1 LYS 200 HA -0.11 0.15 0.72 -0.75 4.32 4.32 3hxpA1 LYS 200 HB2 -0.07 0.03 0.10 -0.04 1.87 1.89 3hxpA1 LYS 200 HB3 -0.06 -0.06 0.15 -0.04 1.79 1.79 3hxpA1 LYS 200 HG2 -0.06 0.08 -0.02 -0.04 1.46 1.42 3hxpA1 LYS 200 HG3 -0.07 -0.06 0.01 -0.04 1.46 1.30 3hxpA1 LYS 200 HD2 -0.04 0.01 0.04 -0.04 1.69 1.66 3hxpA1 LYS 200 HD3 -0.04 -0.02 0.04 -0.04 1.68 1.62 3hxpA1 LYS 200 HE2 -0.04 -0.01 0.02 -0.04 2.99 2.92 3hxpA1 LYS 200 HE3 -0.03 0.01 0.02 -0.04 2.99 2.94 3hxpA1 ASP 201 H -0.19 0.31 -0.03 -0.55 8.40 7.95 3hxpA1 ASP 201 HA -0.12 0.24 0.80 -0.75 4.63 4.79 3hxpA1 ASP 201 HB2 -0.21 0.10 0.17 -0.04 2.71 2.73 3hxpA1 ASP 201 HB3 -0.14 0.00 -0.01 -0.04 2.70 2.51 3hxpA1 ILE 202 H -0.15 0.15 0.04 -0.55 8.25 7.75 3hxpA1 ILE 202 HA -0.35 0.26 0.94 -0.75 4.18 4.27 3hxpA1 ILE 202 HB -0.09 -0.05 -0.05 -0.04 1.89 1.66 3hxpA1 ILE 202 HG12 0.01 -0.01 -0.23 -0.04 1.49 1.22 3hxpA1 ILE 202 HG13 -0.17 0.03 -0.29 -0.04 1.21 0.74 3hxpA1 ILE 202 HG23 -0.01 0.03 -0.28 -0.04 0.93 0.63 3hxpA1 ILE 202 HD13 -0.09 -0.14 -0.54 -0.04 0.88 0.06 3hxpA1 TYR 203 H -0.27 0.96 0.24 -0.55 8.29 8.66 3hxpA1 TYR 203 HA -0.23 0.15 0.81 -0.75 4.56 4.54 3hxpA1 TYR 203 HB2 -0.54 0.13 0.17 -0.04 3.06 2.77 3hxpA1 TYR 203 HB3 -0.62 -0.05 -0.08 -0.04 2.98 2.19 3hxpA1 TYR 203 HD2 0.05 0.09 -0.26 -0.04 7.15 6.98 3hxpA1 TYR 203 HE2 -0.46 -0.03 -0.11 -0.04 6.85 6.20 3hxpA1 VAL 204 H -0.22 0.38 0.06 -0.55 8.24 7.92 3hxpA1 VAL 204 HA -0.07 0.21 0.64 -0.75 4.13 4.16 3hxpA1 VAL 204 HB -0.22 -0.07 -0.03 -0.04 2.12 1.76 3hxpA1 VAL 204 HG13 -0.71 -0.00 0.11 -0.04 0.97 0.33 3hxpA1 VAL 204 HG23 0.15 -0.01 -0.07 -0.04 0.95 0.97 3hxpA1 PHE 205 H -0.06 0.43 0.36 -0.55 8.34 8.52 3hxpA1 PHE 205 HA 0.15 -0.04 0.53 -0.75 4.62 4.50 3hxpA1 PHE 205 HB2 0.23 0.02 0.06 -0.04 3.15 3.42 3hxpA1 PHE 205 HB3 0.24 -0.03 -0.02 -0.04 3.06 3.21 3hxpA1 PHE 205 HD2 0.12 -0.02 -0.20 -0.04 7.28 7.14 3hxpA1 PHE 205 HE2 -0.02 -0.04 -0.12 -0.04 7.38 7.16 3hxpA1 PHE 205 HZ 0.36 -0.08 -0.07 -0.04 7.32 7.49 3hxpA1 GLY 206 H 0.36 0.43 0.13 -0.55 8.43 8.81 3hxpA1 GLY 206 HA2 0.06 0.15 0.75 -0.51 4.01 4.47 3hxpA1 GLY 206 HA3 0.09 0.10 0.23 -0.51 4.01 3.92 3hxpA1 LYS 207 H 0.10 0.19 0.15 -0.55 8.42 8.31 3hxpA1 LYS 207 HA 0.37 0.29 0.78 -0.75 4.32 5.00 3hxpA1 LYS 207 HB2 0.18 -0.05 0.04 -0.04 1.87 1.99 3hxpA1 LYS 207 HB3 0.18 0.04 -0.02 -0.04 1.79 1.95 3hxpA1 LYS 207 HG2 0.04 -0.02 0.08 -0.04 1.46 1.52 3hxpA1 LYS 207 HG3 0.10 0.04 -0.09 -0.04 1.46 1.47 3hxpA1 LYS 207 HD2 0.07 0.03 -0.07 -0.04 1.69 1.69 3hxpA1 LYS 207 HD3 0.04 0.04 -0.06 -0.04 1.68 1.67 3hxpA1 LYS 207 HE2 0.07 0.02 -0.09 -0.04 2.99 2.95 3hxpA1 LYS 207 HE3 0.10 -0.07 -0.07 -0.04 2.99 2.90 3hxpA1 ASP 208 H 0.19 0.17 0.03 -0.55 8.40 8.25 3hxpA1 ASP 208 HA 0.12 0.11 0.99 -0.75 4.63 5.09 3hxpA1 ASP 208 HB2 0.12 0.02 0.09 -0.04 2.71 2.90 3hxpA1 ASP 208 HB3 0.13 0.14 0.19 -0.04 2.70 3.12 3hxpA1 PHE 209 H 0.16 -0.13 -0.04 -0.55 8.34 7.77 3hxpA1 PHE 209 HA 0.01 0.08 0.37 -0.75 4.62 4.33 3hxpA1 PHE 209 HB2 0.21 0.07 -0.52 -0.04 3.15 2.87 3hxpA1 PHE 209 HB3 0.05 0.03 -0.16 -0.04 3.06 2.94 3hxpA1 PHE 209 HD2 0.06 0.18 0.11 -0.04 7.28 7.58 3hxpA1 PHE 209 HE2 0.12 -0.00 -0.06 -0.04 7.38 7.39 3hxpA1 PHE 209 HZ 0.04 -0.05 -0.04 -0.04 7.32 7.23 3hxpA1 GLY 210 H 0.05 -0.15 0.08 -0.55 8.43 7.87 3hxpA1 GLY 210 HA2 -0.01 -0.07 0.29 -0.51 4.01 3.71 3hxpA1 GLY 210 HA3 -0.09 0.24 0.57 -0.51 4.01 4.22 3hxpA1 ARG 211 H -0.02 0.33 0.20 -0.55 8.46 8.41 3hxpA1 ARG 211 HA 0.23 0.26 0.41 -0.75 4.34 4.48 3hxpA1 ARG 211 HB2 -0.20 0.21 0.03 -0.04 1.90 1.90 3hxpA1 ARG 211 HB3 0.06 0.03 0.21 -0.04 1.80 2.06 3hxpA1 ARG 211 HG2 -0.55 0.03 -0.10 -0.04 1.67 1.01 3hxpA1 ARG 211 HG3 -0.03 0.05 -0.01 -0.04 1.67 1.63 3hxpA1 ARG 211 HD2 -0.19 -0.02 -0.01 -0.04 3.22 2.97 3hxpA1 ARG 211 HD3 -0.64 0.10 -0.42 -0.04 3.22 2.21 3hxpA1 GLY 212 H 0.11 0.10 -0.03 -0.55 8.43 8.06 3hxpA1 GLY 212 HA2 0.10 -0.05 0.30 -0.51 4.01 3.85 3hxpA1 GLY 212 HA3 0.21 0.23 0.32 -0.51 4.01 4.26 3hxpA1 GLY 213 H 0.09 0.37 -1.09 -0.55 8.43 7.25 3hxpA1 GLY 213 HA2 0.05 0.09 0.33 -0.51 4.01 3.97 3hxpA1 GLY 213 HA3 0.20 0.28 0.23 -0.51 4.01 4.21 3hxpA1 SER 214 H 0.10 -0.01 -0.38 -0.55 8.46 7.63 3hxpA1 SER 214 HA 0.14 0.18 0.57 -0.75 4.49 4.63 3hxpA1 SER 214 HB2 0.12 -0.02 0.09 -0.04 3.95 4.10 3hxpA1 SER 214 HB3 0.09 -0.00 0.10 -0.04 3.93 4.08 3hxpA1 ILE 215 H 0.09 0.15 -0.36 -0.55 8.25 7.59 3hxpA1 ILE 215 HA 0.13 0.01 0.46 -0.75 4.18 4.01 3hxpA1 ILE 215 HB 0.05 0.23 0.12 -0.04 1.89 2.25 3hxpA1 ILE 215 HG12 0.37 -0.01 -0.07 -0.04 1.49 1.74 3hxpA1 ILE 215 HG13 0.15 -0.19 -0.02 -0.04 1.21 1.11 3hxpA1 ILE 215 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 3hxpA1 ILE 215 HD13 0.16 -0.00 -0.01 -0.04 0.88 0.99 3hxpA1 ILE 216 H -0.08 0.55 0.00 -0.55 8.25 8.18 3hxpA1 ILE 216 HA -0.15 0.09 0.27 -0.75 4.18 3.63 3hxpA1 ILE 216 HB -0.54 -0.03 0.04 -0.04 1.89 1.31 3hxpA1 ILE 216 HG12 -0.24 -0.01 -0.08 -0.04 1.49 1.12 3hxpA1 ILE 216 HG13 -0.34 0.02 -0.18 -0.04 1.21 0.67 3hxpA1 ILE 216 HG23 -0.65 0.02 -0.31 -0.04 0.93 -0.05 3hxpA1 ILE 216 HD13 -0.34 0.01 -0.16 -0.04 0.88 0.34 3hxpA1 TYR 217 H -0.09 0.37 -0.08 -0.55 8.29 7.94 3hxpA1 TYR 217 HA 0.05 0.26 0.68 -0.75 4.56 4.79 3hxpA1 TYR 217 HB2 0.08 0.02 0.04 -0.04 3.06 3.16 3hxpA1 TYR 217 HB3 0.07 -0.03 -0.01 -0.04 2.98 2.97 3hxpA1 TYR 217 HD2 0.09 0.28 -0.19 -0.04 7.15 7.30 3hxpA1 TYR 217 HE2 0.14 0.12 -0.11 -0.04 6.85 6.95 3hxpA1 LYS 218 H 0.14 0.21 -0.16 -0.55 8.42 8.05 3hxpA1 LYS 218 HA 0.10 0.19 0.84 -0.75 4.32 4.69 3hxpA1 LYS 218 HB2 0.12 -0.03 0.16 -0.04 1.87 2.08 3hxpA1 LYS 218 HB3 0.12 0.05 0.32 -0.04 1.79 2.24 3hxpA1 LYS 218 HG2 0.08 0.03 -0.08 -0.04 1.46 1.45 3hxpA1 LYS 218 HG3 0.08 0.02 0.04 -0.04 1.46 1.56 3hxpA1 LYS 218 HD2 0.08 -0.01 0.01 -0.04 1.69 1.73 3hxpA1 LYS 218 HD3 0.09 -0.01 0.06 -0.04 1.68 1.77 3hxpA1 LYS 218 HE2 0.14 0.03 0.06 -0.04 2.99 3.18 3hxpA1 LYS 218 HE3 0.11 0.04 -0.01 -0.04 2.99 3.09 3hxpA1 ASP 219 H 0.09 0.39 0.20 -0.55 8.40 8.53 3hxpA1 ASP 219 HA -0.00 -0.02 0.29 -0.75 4.63 4.15 3hxpA1 ASP 219 HB2 0.06 0.04 0.16 -0.04 2.71 2.93 3hxpA1 ASP 219 HB3 -0.13 -0.01 0.04 -0.04 2.70 2.55 3hxpA1 LEU 220 H 0.00 0.02 -0.79 -0.55 8.37 7.06 3hxpA1 LEU 220 HA -0.06 0.12 0.88 -0.75 4.35 4.54 3hxpA1 LEU 220 HB2 -0.05 0.33 0.11 -0.04 1.64 1.99 3hxpA1 LEU 220 HB3 -0.05 -0.05 0.03 -0.04 1.64 1.53 3hxpA1 LEU 220 HG -0.06 0.14 -0.20 -0.04 1.64 1.48 3hxpA1 LEU 220 HD13 -0.06 -0.03 -0.16 -0.04 0.93 0.64 3hxpA1 LEU 220 HD23 -0.11 0.01 -0.20 -0.04 0.89 0.55 3hxpA1 GLY 221 H 0.04 0.16 -0.39 -0.55 8.43 7.69 3hxpA1 GLY 221 HA2 0.07 0.19 0.38 -0.51 4.01 4.14 3hxpA1 GLY 221 HA3 0.03 -0.07 0.32 -0.51 4.01 3.79 3hxpA1 LEU 222 H 0.05 0.29 -0.21 -0.55 8.37 7.95 3hxpA1 LEU 222 HA 0.05 0.11 0.60 -0.75 4.35 4.36 3hxpA1 LEU 222 HB2 -0.01 -0.02 -0.10 -0.04 1.64 1.47 3hxpA1 LEU 222 HB3 0.05 -0.02 -0.06 -0.04 1.64 1.56 3hxpA1 LEU 222 HG -0.02 0.05 -0.15 -0.04 1.64 1.48 3hxpA1 LEU 222 HD13 -0.05 -0.04 -0.13 -0.04 0.93 0.67 3hxpA1 LEU 222 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 3hxpA1 GLN 223 H 0.10 0.23 0.18 -0.55 8.47 8.43 3hxpA1 GLN 223 HA 0.16 0.10 0.81 -0.75 4.36 4.67 3hxpA1 GLN 223 HB2 0.08 0.16 0.13 -0.04 2.15 2.48 3hxpA1 GLN 223 HB3 0.08 0.01 -0.00 -0.04 2.02 2.07 3hxpA1 GLN 223 HG2 0.05 -0.06 0.03 -0.04 2.40 2.38 3hxpA1 GLN 223 HG3 0.06 -0.04 -0.01 -0.04 2.39 2.37 3hxpA1 GLN 223 HE21 0.04 0.11 0.06 -0.04 6.97 7.14 3hxpA1 GLN 223 HE22 0.05 -0.09 -0.04 -0.04 7.69 7.56 3hxpA1 ALA 224 H 0.11 0.10 0.15 -0.55 8.40 8.22 3hxpA1 ALA 224 HA 0.23 0.10 0.72 -0.75 4.34 4.63 3hxpA1 ALA 224 HB3 0.16 0.00 0.03 -0.04 1.41 1.56 3hxpA1 THR 225 H 0.12 0.17 0.11 -0.55 8.28 8.14 3hxpA1 THR 225 HA 0.03 0.14 0.42 -0.75 4.39 4.23 3hxpA1 THR 225 HB -0.04 -0.07 0.13 -0.04 4.32 4.30 3hxpA1 THR 225 HG23 0.03 0.02 -0.11 -0.04 1.22 1.12 3hxpA1 LYS 226 H -0.01 0.23 0.19 -0.55 8.42 8.27 3hxpA1 LYS 226 HA -0.01 0.12 0.35 -0.75 4.32 4.03 3hxpA1 LYS 226 HB2 -0.02 0.02 0.18 -0.04 1.87 2.01 3hxpA1 LYS 226 HB3 -0.03 0.02 0.00 -0.04 1.79 1.74 3hxpA1 LYS 226 HG2 -0.01 -0.01 0.12 -0.04 1.46 1.52 3hxpA1 LYS 226 HG3 -0.00 0.05 0.08 -0.04 1.46 1.55 3hxpA1 LYS 226 HD2 -0.01 0.02 0.03 -0.04 1.69 1.69 3hxpA1 LYS 226 HD3 -0.01 0.01 0.04 -0.04 1.68 1.68 3hxpA1 LYS 226 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 3hxpA1 LYS 226 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.90 3hxpA1 LEU 227 H -0.07 0.05 -0.58 -0.55 8.37 7.22 3hxpA1 LEU 227 HA -0.07 0.18 0.73 -0.75 4.35 4.44 3hxpA1 LEU 227 HB2 -0.22 0.02 -0.03 -0.04 1.64 1.37 3hxpA1 LEU 227 HB3 -0.36 0.15 -0.02 -0.04 1.64 1.37 3hxpA1 LEU 227 HG -0.53 0.00 -0.33 -0.04 1.64 0.74 3hxpA1 LEU 227 HD13 -0.07 -0.01 -0.01 -0.04 0.93 0.79 3hxpA1 LEU 227 HD23 -0.64 -0.01 -0.16 -0.04 0.89 0.04 3hxpA1 THR 228 H 0.02 0.13 -0.05 -0.55 8.28 7.83 3hxpA1 THR 228 HA 0.27 0.10 0.35 -0.75 4.39 4.35 3hxpA1 THR 228 HB 0.08 0.02 0.07 -0.04 4.32 4.45 3hxpA1 THR 228 HG23 0.14 0.02 -0.07 -0.04 1.22 1.27 3hxpA1 LYS 229 H -0.00 0.49 -0.31 -0.55 8.42 8.04 3hxpA1 LYS 229 HA -0.08 0.05 0.44 -0.75 4.32 3.98 3hxpA1 LYS 229 HB2 -0.04 0.06 -0.03 -0.04 1.87 1.82 3hxpA1 LYS 229 HB3 -0.02 0.07 -0.03 -0.04 1.79 1.78 3hxpA1 LYS 229 HG2 -0.02 -0.04 -0.14 -0.04 1.46 1.23 3hxpA1 LYS 229 HG3 -0.05 -0.02 0.02 -0.04 1.46 1.36 3hxpA1 LYS 229 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 3hxpA1 LYS 229 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 3hxpA1 LYS 229 HE2 -0.00 0.03 -0.02 -0.04 2.99 2.96 3hxpA1 LYS 229 HE3 0.01 0.03 -0.02 -0.04 2.99 2.97 3hxpA1 GLU 230 H -0.01 0.21 -0.38 -0.55 8.60 7.88 3hxpA1 GLU 230 HA -0.01 0.07 0.40 -0.75 4.29 4.00 3hxpA1 GLU 230 HB2 -0.02 0.32 0.27 -0.04 2.09 2.62 3hxpA1 GLU 230 HB3 -0.02 0.00 0.18 -0.04 1.99 2.11 3hxpA1 GLU 230 HG2 -0.01 -0.01 -0.03 -0.04 2.34 2.24 3hxpA1 GLU 230 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 3hxpA1 LYS 231 H 0.04 0.25 -0.39 -0.55 8.42 7.77 3hxpA1 LYS 231 HA 0.01 0.21 0.89 -0.75 4.32 4.68 3hxpA1 LYS 231 HB2 0.11 0.10 -0.03 -0.04 1.87 2.01 3hxpA1 LYS 231 HB3 0.04 -0.03 -0.00 -0.04 1.79 1.75 3hxpA1 LYS 231 HG2 0.02 -0.03 -0.33 -0.04 1.46 1.08 3hxpA1 LYS 231 HG3 0.05 -0.04 -0.07 -0.04 1.46 1.36 3hxpA1 LYS 231 HD2 0.00 -0.04 0.02 -0.04 1.69 1.63 3hxpA1 LYS 231 HD3 0.00 0.09 0.06 -0.04 1.68 1.79 3hxpA1 LYS 231 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3hxpA1 LYS 231 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.94 3hxpA1 ALA 232 H 0.04 0.36 -0.07 -0.55 8.40 8.18 3hxpA1 ALA 232 HA 0.01 0.14 0.75 -0.75 4.34 4.49 3hxpA1 ALA 232 HB3 0.07 0.07 -0.05 -0.04 1.41 1.47 3hxpA1 ILE 233 H -0.00 0.15 -0.11 -0.55 8.25 7.74 3hxpA1 ILE 233 HA 0.02 0.13 0.99 -0.75 4.18 4.57 3hxpA1 ILE 233 HB -0.05 0.05 0.24 -0.04 1.89 2.09 3hxpA1 ILE 233 HG12 -0.12 -0.21 -0.11 -0.04 1.49 1.01 3hxpA1 ILE 233 HG13 -0.12 0.11 -0.25 -0.04 1.21 0.91 3hxpA1 ILE 233 HG23 -0.02 -0.00 -0.08 -0.04 0.93 0.78 3hxpA1 ILE 233 HD13 -0.48 0.02 -0.09 -0.04 0.88 0.29 3hxpA1 ASP 234 H -0.01 0.74 0.19 -0.55 8.40 8.76 3hxpA1 ASP 234 HA 0.01 0.08 0.42 -0.75 4.63 4.38 3hxpA1 ASP 234 HB2 -0.00 0.09 0.13 -0.04 2.71 2.89 3hxpA1 ASP 234 HB3 0.00 -0.02 0.23 -0.04 2.70 2.87 3hxpA1 GLN 235 H 0.01 0.43 -1.10 -0.55 8.47 7.26 3hxpA1 GLN 235 HA 0.00 0.01 0.33 -0.75 4.36 3.95 3hxpA1 GLN 235 HB2 -0.00 0.34 -0.05 -0.04 2.15 2.40 3hxpA1 GLN 235 HB3 -0.00 -0.19 -0.16 -0.04 2.02 1.62 3hxpA1 GLN 235 HG2 -0.01 -0.02 -0.19 -0.04 2.40 2.14 3hxpA1 GLN 235 HG3 -0.01 -0.03 0.03 -0.04 2.39 2.34 3hxpA1 GLN 235 HE21 -0.01 -0.05 0.02 -0.04 6.97 6.89 3hxpA1 GLN 235 HE22 -0.02 -0.02 -0.00 -0.04 7.69 7.60 3hxpA1 GLY 236 H -0.01 0.19 -0.20 -0.55 8.43 7.86 3hxpA1 GLY 236 HA2 -0.05 0.02 0.35 -0.51 4.01 3.81 3hxpA1 GLY 236 HA3 -0.05 0.14 0.34 -0.51 4.01 3.93 3hxpA1 PRO 237 HA 0.08 0.15 0.57 -0.51 4.44 4.73 3hxpA1 PRO 237 HB2 0.20 0.01 0.16 -0.04 2.28 2.61 3hxpA1 PRO 237 HB3 0.05 0.01 0.15 -0.04 2.02 2.18 3hxpA1 PRO 237 HG2 -0.04 -0.03 -0.04 -0.04 2.03 1.88 3hxpA1 PRO 237 HG3 -0.10 0.00 0.09 -0.04 2.03 1.98 3hxpA1 PRO 237 HD2 -0.23 0.22 0.31 -0.04 3.68 3.95 3hxpA1 PRO 237 HD3 -0.10 0.10 0.23 -0.04 3.65 3.83 3hxpA1 GLY 238 H 0.07 -0.01 -0.61 -0.55 8.43 7.33 3hxpA1 GLY 238 HA2 0.27 -0.11 0.25 -0.51 4.01 3.91 3hxpA1 GLY 238 HA3 0.74 0.44 0.82 -0.51 4.01 5.50 3hxpA1 TYR 239 H -0.17 0.19 0.09 -0.55 8.29 7.85 3hxpA1 TYR 239 HA -0.03 0.20 0.61 -0.75 4.56 4.60 3hxpA1 TYR 239 HB2 -0.36 -0.02 -0.16 -0.04 3.06 2.47 3hxpA1 TYR 239 HB3 -0.28 0.07 -0.31 -0.04 2.98 2.42 3hxpA1 TYR 239 HD2 -1.06 -0.00 -0.26 -0.04 7.15 5.79 3hxpA1 TYR 239 HE2 -0.31 -0.01 -0.08 -0.04 6.85 6.40 3hxpA1 THR 240 H -0.07 0.30 -0.06 -0.55 8.28 7.90 3hxpA1 THR 240 HA -0.28 0.12 0.91 -0.75 4.39 4.39 3hxpA1 THR 240 HB -0.08 0.00 0.07 -0.04 4.32 4.27 3hxpA1 THR 240 HG23 -0.00 0.03 -0.12 -0.04 1.22 1.08 3hxpA1 SER 241 H -0.14 0.10 0.10 -0.55 8.46 7.97 3hxpA1 SER 241 HA 0.25 0.19 0.55 -0.75 4.49 4.73 3hxpA1 SER 241 HB2 0.06 -0.02 0.08 -0.04 3.95 4.03 3hxpA1 SER 241 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 3hxpA1 ILE 242 H -0.00 0.20 0.33 -0.55 8.25 8.22 3hxpA1 ILE 242 HA -0.01 0.15 0.78 -0.75 4.18 4.35 3hxpA1 ILE 242 HB -0.02 -0.17 0.35 -0.04 1.89 2.01 3hxpA1 ILE 242 HG12 -0.17 0.37 0.10 -0.04 1.49 1.74 3hxpA1 ILE 242 HG13 -0.08 -0.15 -0.01 -0.04 1.21 0.92 3hxpA1 ILE 242 HG23 -0.37 0.03 -0.19 -0.04 0.93 0.36 3hxpA1 ILE 242 HD13 -0.25 0.05 0.02 -0.04 0.88 0.66 3hxpA1 SER 243 H 0.01 0.40 0.27 -0.55 8.46 8.59 3hxpA1 SER 243 HA -0.03 0.32 0.68 -0.75 4.49 4.71 3hxpA1 SER 243 HB2 0.00 -0.06 0.19 -0.04 3.95 4.04 3hxpA1 SER 243 HB3 -0.00 0.17 -0.09 -0.04 3.93 3.97 3hxpA1 LEU 244 H 0.01 0.22 0.15 -0.55 8.37 8.20 3hxpA1 LEU 244 HA 0.08 0.10 0.30 -0.75 4.35 4.08 3hxpA1 LEU 244 HB2 0.02 0.05 0.13 -0.04 1.64 1.80 3hxpA1 LEU 244 HB3 0.03 0.01 0.02 -0.04 1.64 1.66 3hxpA1 LEU 244 HG 0.08 0.01 0.06 -0.04 1.64 1.75 3hxpA1 LEU 244 HD13 0.10 -0.00 0.03 -0.04 0.93 1.02 3hxpA1 LEU 244 HD23 0.04 -0.03 0.04 -0.04 0.89 0.90 3hxpA1 GLU 245 H 0.04 -0.02 -0.34 -0.55 8.60 7.74 3hxpA1 GLU 245 HA 0.05 0.11 0.46 -0.75 4.29 4.15 3hxpA1 GLU 245 HB2 0.04 -0.08 0.08 -0.04 2.09 2.09 3hxpA1 GLU 245 HB3 0.04 0.06 -0.05 -0.04 1.99 2.00 3hxpA1 GLU 245 HG2 0.02 0.05 0.00 -0.04 2.34 2.37 3hxpA1 GLU 245 HG3 0.03 0.04 0.01 -0.04 2.34 2.37 3hxpA1 LYS 246 H 0.08 0.01 -0.11 -0.55 8.42 7.85 3hxpA1 LYS 246 HA 0.13 0.09 0.50 -0.75 4.32 4.29 3hxpA1 LYS 246 HB2 0.20 -0.05 0.25 -0.04 1.87 2.23 3hxpA1 LYS 246 HB3 0.35 0.04 0.07 -0.04 1.79 2.22 3hxpA1 LYS 246 HG2 0.08 -0.07 -0.04 -0.04 1.46 1.39 3hxpA1 LYS 246 HG3 0.09 -0.02 0.05 -0.04 1.46 1.53 3hxpA1 LYS 246 HD2 0.08 0.02 -0.03 -0.04 1.69 1.72 3hxpA1 LYS 246 HD3 0.06 0.01 -0.02 -0.04 1.68 1.69 3hxpA1 LYS 246 HE2 0.27 0.01 0.01 -0.04 2.99 3.23 3hxpA1 LYS 246 HE3 0.10 0.03 -0.02 -0.04 2.99 3.07 3hxpA1 LEU 247 H 0.13 0.44 0.21 -0.55 8.37 8.60 3hxpA1 LEU 247 HA 0.31 0.16 0.86 -0.75 4.35 4.93 3hxpA1 LEU 247 HB2 0.15 0.09 -0.26 -0.04 1.64 1.58 3hxpA1 LEU 247 HB3 0.11 0.10 0.01 -0.04 1.64 1.83 3hxpA1 LEU 247 HG 0.08 -0.06 -0.13 -0.04 1.64 1.48 3hxpA1 LEU 247 HD13 0.23 -0.01 -0.02 -0.04 0.93 1.10 3hxpA1 LEU 247 HD23 0.32 -0.00 -0.13 -0.04 0.89 1.04 3hxpA1 PRO 248 HA -0.00 0.13 0.47 -0.51 4.44 4.52 3hxpA1 PRO 248 HB2 -0.00 0.03 0.09 -0.04 2.28 2.36 3hxpA1 PRO 248 HB3 -0.01 0.06 0.17 -0.04 2.02 2.19 3hxpA1 PRO 248 HG2 0.02 0.07 0.11 -0.04 2.03 2.18 3hxpA1 PRO 248 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 3hxpA1 PRO 248 HD2 0.05 0.22 0.31 -0.04 3.68 4.22 3hxpA1 PRO 248 HD3 0.07 0.21 0.21 -0.04 3.65 4.11 3hxpA1 ASP 249 H 0.08 -0.11 -1.37 -0.55 8.40 6.45 3hxpA1 ASP 249 HA -0.14 0.20 0.68 -0.75 4.63 4.62 3hxpA1 ASP 249 HB2 -0.78 0.04 -0.23 -0.04 2.71 1.70 3hxpA1 ASP 249 HB3 -0.32 0.02 -0.04 -0.04 2.70 2.32 3hxpA1 PHE 250 H 0.20 0.21 -0.02 -0.55 8.34 8.18 3hxpA1 PHE 250 HA 0.03 0.01 0.74 -0.75 4.62 4.65 3hxpA1 PHE 250 HB2 0.05 0.04 0.10 -0.04 3.15 3.30 3hxpA1 PHE 250 HB3 0.07 0.02 -0.04 -0.04 3.06 3.06 3hxpA1 PHE 250 HD2 0.04 -0.04 -0.14 -0.04 7.28 7.09 3hxpA1 PHE 250 HE2 0.01 0.01 -0.15 -0.04 7.38 7.20 3hxpA1 PHE 250 HZ 0.01 0.02 -0.10 -0.04 7.32 7.20 3hxpA1 ALA 251 H 0.18 0.36 0.16 -0.55 8.40 8.55 3hxpA1 ALA 251 HA 0.06 -0.01 0.33 -0.75 4.34 3.96 3hxpA1 ALA 251 HB3 -0.10 -0.02 0.07 -0.04 1.41 1.33 3hxpA1 GLY 252 H 0.11 0.04 0.20 -0.55 8.43 8.23 3hxpA1 GLY 252 HA2 0.05 0.04 0.45 -0.51 4.01 4.05 3hxpA1 GLY 252 HA3 0.12 0.06 0.37 -0.51 4.01 4.05 3hxpA1 ASP 253 H 0.09 0.17 0.35 -0.55 8.40 8.46 3hxpA1 ASP 253 HA -0.09 0.01 0.52 -0.75 4.63 4.31 3hxpA1 ASP 253 HB2 0.13 -0.03 0.21 -0.04 2.71 2.98 3hxpA1 ASP 253 HB3 -0.38 0.08 0.09 -0.04 2.70 2.45 3hxpA1 TYR 254 H 0.22 0.35 0.08 -0.55 8.29 8.39 3hxpA1 TYR 254 HA 0.04 0.34 0.93 -0.75 4.56 5.11 3hxpA1 TYR 254 HB2 0.12 -0.12 -0.02 -0.04 3.06 3.00 3hxpA1 TYR 254 HB3 0.14 0.10 -0.01 -0.04 2.98 3.17 3hxpA1 TYR 254 HD2 0.05 -0.01 -0.09 -0.04 7.15 7.06 3hxpA1 TYR 254 HE2 -0.20 -0.01 -0.02 -0.04 6.85 6.57 3hxpA1 ILE 255 H -0.06 1.02 0.42 -0.55 8.25 9.08 3hxpA1 ILE 255 HA 0.19 0.26 1.17 -0.75 4.18 5.05 3hxpA1 ILE 255 HB -0.02 -0.09 0.07 -0.04 1.89 1.81 3hxpA1 ILE 255 HG12 -0.09 0.11 -0.36 -0.04 1.49 1.11 3hxpA1 ILE 255 HG13 -0.28 -0.08 -0.20 -0.04 1.21 0.61 3hxpA1 ILE 255 HG23 0.20 -0.03 -0.09 -0.04 0.93 0.97 3hxpA1 ILE 255 HD13 -0.01 0.05 -0.22 -0.04 0.88 0.66 3hxpA1 PHE 256 H 0.38 0.55 0.25 -0.55 8.34 8.96 3hxpA1 PHE 256 HA 0.21 0.30 0.96 -0.75 4.62 5.33 3hxpA1 PHE 256 HB2 0.15 -0.05 0.14 -0.04 3.15 3.35 3hxpA1 PHE 256 HB3 0.06 0.02 0.20 -0.04 3.06 3.30 3hxpA1 PHE 256 HD2 0.16 0.02 -0.15 -0.04 7.28 7.27 3hxpA1 PHE 256 HE2 0.31 -0.00 -0.18 -0.04 7.38 7.47 3hxpA1 PHE 256 HZ 0.05 0.09 -0.09 -0.04 7.32 7.34 3hxpA1 ALA 257 H 0.13 0.08 -0.30 -0.55 8.40 7.76 3hxpA1 ALA 257 HA 0.30 0.14 0.51 -0.75 4.34 4.54 3hxpA1 ALA 257 HB3 0.12 -0.04 -0.04 -0.04 1.41 1.41 3hxpA1 GLY 258 H 0.51 0.14 0.18 -0.55 8.43 8.72 3hxpA1 GLY 258 HA2 0.28 -0.03 0.38 -0.51 4.01 4.13 3hxpA1 GLY 258 HA3 0.17 0.20 0.47 -0.51 4.01 4.34 3hxpA1 PRO 259 HA -0.03 0.07 0.61 -0.51 4.44 4.58 3hxpA1 PRO 259 HB2 0.05 0.12 -0.01 -0.04 2.28 2.40 3hxpA1 PRO 259 HB3 0.00 -0.04 0.12 -0.04 2.02 2.06 3hxpA1 PRO 259 HG2 0.07 0.02 -0.08 -0.04 2.03 1.99 3hxpA1 PRO 259 HG3 0.06 -0.01 0.04 -0.04 2.03 2.09 3hxpA1 PRO 259 HD2 0.14 0.15 0.25 -0.04 3.68 4.18 3hxpA1 PRO 259 HD3 0.21 0.08 0.17 -0.04 3.65 4.07 3hxpA1 TRP 260 H 0.19 0.30 0.28 -0.55 7.97 8.20 3hxpA1 TRP 260 HA 0.09 0.13 0.45 -0.75 4.62 4.54 3hxpA1 TRP 260 HB2 -0.07 0.12 -0.09 -0.04 3.23 3.15 3hxpA1 TRP 260 HB3 -0.01 -0.10 0.09 -0.04 3.23 3.17 3hxpA1 TRP 260 HD1 0.29 0.06 -0.12 -0.04 7.22 7.40 3hxpA1 TRP 260 HE1 0.28 0.02 -0.07 -0.04 10.20 10.39 3hxpA1 TRP 260 HE3 0.02 -0.01 -0.13 -0.04 7.59 7.42 3hxpA1 TRP 260 HZ2 0.09 0.01 -0.04 -0.04 7.44 7.46 3hxpA1 TRP 260 HZ3 0.02 -0.02 -0.05 -0.04 7.13 7.04 3hxpA1 TRP 260 HH2 0.04 -0.02 -0.03 -0.04 7.19 7.14 3hxpA1 GLN 261 H 0.20 0.15 0.04 -0.55 8.47 8.31 3hxpA1 GLN 261 HA -0.17 0.16 0.78 -0.75 4.36 4.38 3hxpA1 GLN 261 HB2 0.21 -0.05 -0.00 -0.04 2.15 2.26 3hxpA1 GLN 261 HB3 -0.00 0.11 -0.02 -0.04 2.02 2.07 3hxpA1 GLN 261 HG2 -0.70 0.04 -0.27 -0.04 2.40 1.44 3hxpA1 GLN 261 HG3 0.05 -0.03 -0.05 -0.04 2.39 2.32 3hxpA1 GLN 261 HE21 -0.55 -0.06 0.01 -0.04 6.97 6.33 3hxpA1 GLN 261 HE22 -1.00 0.08 -0.01 -0.04 7.69 6.71 3hxpA1 SER 262 H -0.06 0.08 0.07 -0.55 8.46 8.01 3hxpA1 SER 262 HA 0.01 0.03 0.42 -0.75 4.49 4.19 3hxpA1 SER 262 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.97 3hxpA1 SER 262 HB3 -0.03 -0.01 0.14 -0.04 3.93 3.98 3hxpA1 GLY 263 H 0.01 0.06 0.15 -0.55 8.43 8.12 3hxpA1 GLY 263 HA2 0.01 -0.04 0.42 -0.51 4.01 3.89 3hxpA1 GLY 263 HA3 0.01 0.06 0.42 -0.51 4.01 3.99 3hxpA1 GLY 264 H 0.01 0.16 0.16 -0.55 8.43 8.22 3hxpA1 GLY 264 HA2 0.00 0.00 0.33 -0.51 4.01 3.84 3hxpA1 GLY 264 HA3 0.01 0.22 0.56 -0.51 4.01 4.29 3hxpA1 ASP 265 H -0.01 0.15 0.16 -0.55 8.40 8.15 3hxpA1 ASP 265 HA -0.03 0.06 0.52 -0.75 4.63 4.43 3hxpA1 ASP 265 HB2 -0.04 0.02 0.10 -0.04 2.71 2.75 3hxpA1 ASP 265 HB3 -0.03 0.07 0.17 -0.04 2.70 2.87 3hxpA1 ASP 266 H -0.07 0.18 0.22 -0.55 8.40 8.18 3hxpA1 ASP 266 HA -0.17 0.21 0.50 -0.75 4.63 4.42 3hxpA1 ASP 266 HB2 -0.38 -0.08 0.15 -0.04 2.71 2.36 3hxpA1 ASP 266 HB3 -0.10 0.14 0.14 -0.04 2.70 2.84 3hxpA1 GLY 267 H -0.11 0.04 -0.55 -0.55 8.43 7.27 3hxpA1 GLY 267 HA2 -0.11 -0.01 0.28 -0.51 4.01 3.66 3hxpA1 GLY 267 HA3 -0.18 0.50 0.72 -0.51 4.01 4.54 3hxpA1 GLY 268 H -0.17 0.03 -0.56 -0.55 8.43 7.18 3hxpA1 GLY 268 HA2 -0.07 0.04 0.17 -0.51 4.01 3.63 3hxpA1 GLY 268 HA3 -0.07 0.25 0.65 -0.51 4.01 4.33 3hxpA1 VAL 269 H -0.24 0.24 -0.20 -0.55 8.24 7.48 3hxpA1 VAL 269 HA -0.05 0.09 0.44 -0.75 4.13 3.85 3hxpA1 VAL 269 HB -0.49 0.01 0.02 -0.04 2.12 1.63 3hxpA1 VAL 269 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 3hxpA1 VAL 269 HG23 -0.19 0.03 -0.11 -0.04 0.95 0.63 3hxpA1 PHE 270 H -0.49 0.15 -0.03 -0.55 8.34 7.41 3hxpA1 PHE 270 HA -1.47 0.12 0.33 -0.75 4.62 2.85 3hxpA1 PHE 270 HB2 -0.32 -0.09 -0.04 -0.04 3.15 2.66 3hxpA1 PHE 270 HB3 -0.40 0.10 0.01 -0.04 3.06 2.73 3hxpA1 PHE 270 HD2 -1.07 -0.01 -0.09 -0.04 7.28 6.07 3hxpA1 PHE 270 HE2 -0.47 0.02 -0.12 -0.04 7.38 6.77 3hxpA1 PHE 270 HZ -0.12 -0.20 -0.01 -0.04 7.32 6.96 3hxpA1 GLU 271 H -0.08 -0.08 -1.14 -0.55 8.60 6.75 3hxpA1 GLU 271 HA 0.03 0.26 0.74 -0.75 4.29 4.56 3hxpA1 GLU 271 HB2 -0.02 -0.07 -0.06 -0.04 2.09 1.90 3hxpA1 GLU 271 HB3 0.00 0.05 0.11 -0.04 1.99 2.12 3hxpA1 GLU 271 HG2 -0.02 -0.19 -0.28 -0.04 2.34 1.81 3hxpA1 GLU 271 HG3 -0.01 -0.02 -0.07 -0.04 2.34 2.20 3hxpA1 SER 272 H 0.05 0.40 -0.27 -0.55 8.46 8.10 3hxpA1 SER 272 HA 0.04 0.17 0.61 -0.75 4.49 4.56 3hxpA1 SER 272 HB2 0.07 -0.18 0.26 -0.04 3.95 4.06 3hxpA1 SER 272 HB3 0.04 0.14 0.30 -0.04 3.93 4.37 3hxpA1 SER 273 H 0.07 0.09 0.20 -0.55 8.46 8.28 3hxpA1 SER 273 HA 0.07 0.26 0.71 -0.75 4.49 4.78 3hxpA1 SER 273 HB2 0.04 0.06 0.05 -0.04 3.95 4.06 3hxpA1 SER 273 HB3 0.04 0.05 0.06 -0.04 3.93 4.04 3hxpA1 ILE 274 H 0.10 0.01 0.11 -0.55 8.25 7.92 3hxpA1 ILE 274 HA 0.05 0.21 0.60 -0.75 4.18 4.29 3hxpA1 ILE 274 HB 0.07 -0.03 0.11 -0.04 1.89 1.99 3hxpA1 ILE 274 HG12 0.04 0.01 0.08 -0.04 1.49 1.57 3hxpA1 ILE 274 HG13 0.05 0.13 0.08 -0.04 1.21 1.43 3hxpA1 ILE 274 HG23 0.14 0.04 -0.04 -0.04 0.93 1.03 3hxpA1 ILE 274 HD13 0.03 -0.02 0.01 -0.04 0.88 0.87 3hxpA1 TRP 275 H 0.30 0.02 -0.17 -0.55 7.97 7.57 3hxpA1 TRP 275 HA 0.04 0.08 0.35 -0.75 4.62 4.33 3hxpA1 TRP 275 HB2 0.08 -0.03 0.01 -0.04 3.23 3.26 3hxpA1 TRP 275 HB3 0.06 0.05 -0.00 -0.04 3.23 3.30 3hxpA1 TRP 275 HD1 0.01 0.09 -0.41 -0.04 7.22 6.87 3hxpA1 TRP 275 HE1 -0.14 0.06 -0.10 -0.04 10.20 9.98 3hxpA1 TRP 275 HE3 0.12 -0.03 -0.13 -0.04 7.59 7.52 3hxpA1 TRP 275 HZ2 -0.29 0.04 -0.11 -0.04 7.44 7.03 3hxpA1 TRP 275 HZ3 0.17 0.02 -0.14 -0.04 7.13 7.14 3hxpA1 TRP 275 HH2 0.06 0.01 -0.11 -0.04 7.19 7.11 3hxpA1 LYS 276 H 0.23 0.16 -0.44 -0.55 8.42 7.83 3hxpA1 LYS 276 HA 0.04 0.14 0.53 -0.75 4.32 4.28 3hxpA1 LYS 276 HB2 0.12 0.07 -0.01 -0.04 1.87 2.00 3hxpA1 LYS 276 HB3 0.06 0.02 0.05 -0.04 1.79 1.88 3hxpA1 LYS 276 HG2 0.19 0.02 -0.05 -0.04 1.46 1.59 3hxpA1 LYS 276 HG3 0.35 -0.05 -0.14 -0.04 1.46 1.58 3hxpA1 LYS 276 HD2 0.07 -0.02 -0.02 -0.04 1.69 1.68 3hxpA1 LYS 276 HD3 0.10 -0.00 -0.02 -0.04 1.68 1.72 3hxpA1 LYS 276 HE2 0.11 0.08 -0.13 -0.04 2.99 3.01 3hxpA1 LYS 276 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 3hxpA1 ASN 277 H 0.01 0.06 -0.86 -0.55 8.53 7.19 3hxpA1 ASN 277 HA -0.02 0.09 0.55 -0.75 4.76 4.62 3hxpA1 ASN 277 HB2 0.01 0.15 0.16 -0.04 2.88 3.16 3hxpA1 ASN 277 HB3 -0.00 0.11 0.18 -0.04 2.79 3.04 3hxpA1 ASN 277 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.91 3hxpA1 ASN 277 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 3hxpA1 LEU 278 H -0.15 0.18 -0.24 -0.55 8.37 7.62 3hxpA1 LEU 278 HA -0.11 0.04 0.40 -0.75 4.35 3.93 3hxpA1 LEU 278 HB2 -0.42 0.17 0.08 -0.04 1.64 1.42 3hxpA1 LEU 278 HB3 -0.26 -0.14 0.06 -0.04 1.64 1.26 3hxpA1 LEU 278 HG -0.15 0.16 0.07 -0.04 1.64 1.69 3hxpA1 LEU 278 HD13 -0.45 -0.00 -0.02 -0.04 0.93 0.42 3hxpA1 LEU 278 HD23 -0.09 -0.00 0.00 -0.04 0.89 0.76 3hxpA1 ASN 279 H -0.12 0.15 0.18 -0.55 8.53 8.20 3hxpA1 ASN 279 HA -0.11 0.16 0.57 -0.75 4.76 4.63 3hxpA1 ASN 279 HB2 -0.08 0.06 0.00 -0.04 2.88 2.82 3hxpA1 ASN 279 HB3 -0.07 0.03 0.11 -0.04 2.79 2.82 3hxpA1 ASN 279 HD21 -0.05 0.07 -0.01 -0.04 7.03 7.00 3hxpA1 ASN 279 HD22 -0.06 0.04 -0.05 -0.04 7.74 7.63 3hxpA1 ALA 280 H -0.17 0.08 -0.03 -0.55 8.40 7.74 3hxpA1 ALA 280 HA -0.12 0.23 0.43 -0.75 4.34 4.14 3hxpA1 ALA 280 HB3 -0.16 0.12 -0.13 -0.04 1.41 1.20 3hxpA1 VAL 281 H -0.30 0.04 -0.50 -0.55 8.24 6.93 3hxpA1 VAL 281 HA -0.23 0.06 0.30 -0.75 4.13 3.50 3hxpA1 VAL 281 HB -0.22 0.14 -0.07 -0.04 2.12 1.93 3hxpA1 VAL 281 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.83 3hxpA1 VAL 281 HG23 -0.82 0.11 -0.01 -0.04 0.95 0.19 3hxpA1 LYS 282 H -0.17 0.24 -0.29 -0.55 8.42 7.64 3hxpA1 LYS 282 HA -0.10 0.04 0.35 -0.75 4.32 3.85 3hxpA1 LYS 282 HB2 -0.12 0.12 0.20 -0.04 1.87 2.03 3hxpA1 LYS 282 HB3 -0.12 -0.01 0.06 -0.04 1.79 1.68 3hxpA1 LYS 282 HG2 -0.06 -0.06 0.01 -0.04 1.46 1.31 3hxpA1 LYS 282 HG3 -0.07 -0.05 0.02 -0.04 1.46 1.33 3hxpA1 LYS 282 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.57 3hxpA1 LYS 282 HD3 -0.07 0.15 -0.04 -0.04 1.68 1.68 3hxpA1 LYS 282 HE2 -0.03 0.07 0.05 -0.04 2.99 3.05 3hxpA1 LYS 282 HE3 -0.04 -0.08 0.02 -0.04 2.99 2.85 3hxpA1 ASN 283 H -0.24 0.47 -0.02 -0.55 8.53 8.19 3hxpA1 ASN 283 HA -0.23 -0.00 0.36 -0.75 4.76 4.12 3hxpA1 ASN 283 HB2 -0.82 0.07 0.07 -0.04 2.88 2.15 3hxpA1 ASN 283 HB3 -0.67 -0.00 0.10 -0.04 2.79 2.17 3hxpA1 ASN 283 HD21 -0.08 -0.15 0.04 -0.04 7.03 6.79 3hxpA1 ASN 283 HD22 -0.13 0.20 0.03 -0.04 7.74 7.79 3hxpA1 GLY 284 H -0.29 0.16 -1.07 -0.55 8.43 6.68 3hxpA1 GLY 284 HA2 -0.17 0.05 0.31 -0.51 4.01 3.69 3hxpA1 GLY 284 HA3 -0.15 0.07 0.64 -0.51 4.01 4.05 3hxpA1 HIS 285 H -0.37 0.41 -0.03 -0.55 8.41 7.87 3hxpA1 HIS 285 HA -0.16 0.22 0.74 -0.75 4.63 4.68 3hxpA1 HIS 285 HB2 -0.32 0.07 0.39 -0.04 3.26 3.36 3hxpA1 HIS 285 HB3 -0.22 -0.13 0.35 -0.04 3.20 3.15 3hxpA1 HIS 285 HD2 -0.42 0.04 0.14 -0.04 6.97 6.69 3hxpA1 HIS 285 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 3hxpA1 VAL 286 H -0.54 0.38 -0.42 -0.55 8.24 7.11 3hxpA1 VAL 286 HA -0.41 0.21 0.95 -0.75 4.13 4.13 3hxpA1 VAL 286 HB -0.13 -0.03 -0.10 -0.04 2.12 1.81 3hxpA1 VAL 286 HG13 0.06 -0.04 -0.08 -0.04 0.97 0.86 3hxpA1 VAL 286 HG23 -0.17 0.02 -0.17 -0.04 0.95 0.60 3hxpA1 TYR 287 H -0.32 0.60 0.31 -0.55 8.29 8.33 3hxpA1 TYR 287 HA -0.03 0.06 0.93 -0.75 4.56 4.77 3hxpA1 TYR 287 HB2 -0.42 -0.01 0.16 -0.04 3.06 2.75 3hxpA1 TYR 287 HB3 -0.09 -0.01 0.05 -0.04 2.98 2.90 3hxpA1 TYR 287 HD2 -0.51 -0.06 -0.07 -0.04 7.15 6.47 3hxpA1 TYR 287 HE2 0.01 -0.04 -0.02 -0.04 6.85 6.76 3hxpA1 LYS 288 H 0.11 0.06 0.03 -0.55 8.42 8.07 3hxpA1 LYS 288 HA 0.03 0.13 0.14 -0.75 4.32 3.86 3hxpA1 LYS 288 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 3hxpA1 LYS 288 HB3 0.13 0.01 0.06 -0.04 1.79 1.96 3hxpA1 LYS 288 HG2 0.08 0.08 0.15 -0.04 1.46 1.74 3hxpA1 LYS 288 HG3 0.05 -0.07 0.04 -0.04 1.46 1.44 3hxpA1 LYS 288 HD2 0.05 -0.03 0.02 -0.04 1.69 1.70 3hxpA1 LYS 288 HD3 0.08 0.02 0.02 -0.04 1.68 1.76 3hxpA1 LYS 288 HE2 0.09 -0.06 0.06 -0.04 2.99 3.04 3hxpA1 LYS 288 HE3 0.06 -0.04 0.04 -0.04 2.99 3.01 3hxpA1 ASP 290 HA 0.05 -0.02 0.30 -0.75 4.63 4.21 3hxpA1 ASP 290 HB2 0.03 0.09 0.07 -0.04 2.71 2.86 3hxpA1 ASP 290 HB3 0.06 -0.00 0.17 -0.04 2.70 2.88 3hxpA1 PRO 291 HA 0.08 0.15 0.34 -0.51 4.44 4.51 3hxpA1 PRO 291 HB2 -0.09 0.04 -0.13 -0.04 2.28 2.06 3hxpA1 PRO 291 HB3 0.01 0.36 -0.12 -0.04 2.02 2.23 3hxpA1 PRO 291 HG2 -0.02 -0.19 0.06 -0.04 2.03 1.85 3hxpA1 PRO 291 HG3 0.01 0.02 -0.25 -0.04 2.03 1.76 3hxpA1 PRO 291 HD2 0.04 0.05 0.17 -0.04 3.68 3.90 3hxpA1 PRO 291 HD3 0.05 0.22 0.13 -0.04 3.65 4.02 3hxpA1 ILE 292 H -0.01 0.13 -0.10 -0.55 8.25 7.72 3hxpA1 ILE 292 HA -0.10 0.05 0.37 -0.75 4.18 3.75 3hxpA1 ILE 292 HB 0.01 0.17 -0.08 -0.04 1.89 1.94 3hxpA1 ILE 292 HG12 -0.03 -0.10 0.09 -0.04 1.49 1.42 3hxpA1 ILE 292 HG13 -0.00 -0.06 0.04 -0.04 1.21 1.14 3hxpA1 ILE 292 HG23 -0.03 -0.01 -0.01 -0.04 0.93 0.84 3hxpA1 ILE 292 HD13 -0.00 0.03 0.04 -0.04 0.88 0.90 3hxpA1 GLY 293 H 0.04 0.17 -0.35 -0.55 8.43 7.74 3hxpA1 GLY 293 HA2 0.02 -0.03 0.68 -0.51 4.01 4.17 3hxpA1 GLY 293 HA3 -0.12 0.09 0.33 -0.51 4.01 3.80 3hxpA1 PHE 294 H 0.27 0.67 0.07 -0.55 8.34 8.80 3hxpA1 PHE 294 HA 0.08 0.09 0.61 -0.75 4.62 4.65 3hxpA1 PHE 294 HB2 0.01 0.16 -0.00 -0.04 3.15 3.28 3hxpA1 PHE 294 HB3 0.00 -0.09 0.12 -0.04 3.06 3.05 3hxpA1 PHE 294 HD2 -0.04 -0.06 -0.09 -0.04 7.28 7.05 3hxpA1 PHE 294 HE2 -0.31 -0.02 -0.09 -0.04 7.38 6.91 3hxpA1 PHE 294 HZ -0.04 0.06 -0.03 -0.04 7.32 7.27 3hxpA1 TYR 295 H 0.06 0.13 -0.63 -0.55 8.29 7.29 3hxpA1 TYR 295 HA -0.16 0.12 0.71 -0.75 4.56 4.48 3hxpA1 TYR 295 HB2 -0.28 0.10 0.07 -0.04 3.06 2.91 3hxpA1 TYR 295 HB3 -0.44 0.04 0.07 -0.04 2.98 2.61 3hxpA1 TYR 295 HD2 -1.03 0.06 -0.10 -0.04 7.15 6.04 3hxpA1 TYR 295 HE2 -0.22 -0.07 -0.01 -0.04 6.85 6.50 3hxpA1 PHE 296 H -0.04 0.24 -0.11 -0.55 8.34 7.88 3hxpA1 PHE 296 HA -0.17 0.12 0.75 -0.75 4.62 4.56 3hxpA1 PHE 296 HB2 -0.14 0.11 0.04 -0.04 3.15 3.12 3hxpA1 PHE 296 HB3 -0.05 -0.26 0.17 -0.04 3.06 2.88 3hxpA1 PHE 296 HD2 0.00 0.05 0.08 -0.04 7.28 7.38 3hxpA1 PHE 296 HE2 0.12 -0.02 -0.18 -0.04 7.38 7.26 3hxpA1 PHE 296 HZ 0.14 -0.11 -0.29 -0.04 7.32 7.02 3hxpA1 THR 297 H 0.18 0.04 0.21 -0.55 8.28 8.16 3hxpA1 THR 297 HA -0.06 0.20 0.71 -0.75 4.39 4.48 3hxpA1 THR 297 HB 0.04 -0.04 0.10 -0.04 4.32 4.38 3hxpA1 THR 297 HG23 -0.03 0.03 -0.19 -0.04 1.22 0.99 3hxpA1 ASP 298 H 0.03 -0.04 0.13 -0.55 8.40 7.97 3hxpA1 ASP 298 HA -1.14 0.18 0.39 -0.75 4.63 3.31 3hxpA1 ASP 298 HB2 -0.60 0.02 -0.10 -0.04 2.71 1.99 3hxpA1 ASP 298 HB3 -0.00 0.20 0.18 -0.04 2.70 3.04 3hxpA1 PRO 299 HA -0.74 0.09 0.35 -0.51 4.44 3.63 3hxpA1 PRO 299 HB2 -0.87 0.03 0.13 -0.04 2.28 1.52 3hxpA1 PRO 299 HB3 -2.33 0.08 0.05 -0.04 2.02 -0.22 3hxpA1 PRO 299 HG2 -1.10 0.14 0.10 -0.04 2.03 1.13 3hxpA1 PRO 299 HG3 -1.57 0.05 0.09 -0.04 2.03 0.56 3hxpA1 PRO 299 HD2 -0.92 0.12 -0.23 -0.04 3.68 2.62 3hxpA1 PRO 299 HD3 -1.94 0.13 0.15 -0.04 3.65 1.95 3hxpA1 ILE 300 H -0.35 0.22 -0.06 -0.55 8.25 7.51 3hxpA1 ILE 300 HA -0.05 0.11 0.33 -0.75 4.18 3.82 3hxpA1 ILE 300 HB 0.01 -0.13 -0.03 -0.04 1.89 1.71 3hxpA1 ILE 300 HG12 -0.08 0.10 -0.00 -0.04 1.49 1.46 3hxpA1 ILE 300 HG13 -0.24 -0.09 0.07 -0.04 1.21 0.91 3hxpA1 ILE 300 HG23 0.07 0.03 -0.15 -0.04 0.93 0.84 3hxpA1 ILE 300 HD13 -0.24 0.00 -0.05 -0.04 0.88 0.55 3hxpA1 SER 301 H -0.19 0.02 -0.56 -0.55 8.46 7.18 3hxpA1 SER 301 HA -0.41 0.10 0.46 -0.75 4.49 3.88 3hxpA1 SER 301 HB2 -0.26 -0.04 -0.04 -0.04 3.95 3.57 3hxpA1 SER 301 HB3 -0.16 -0.05 -0.13 -0.04 3.93 3.56 3hxpA1 LEU 302 H -0.27 0.48 -0.21 -0.55 8.37 7.82 3hxpA1 LEU 302 HA -0.19 0.04 0.46 -0.75 4.35 3.90 3hxpA1 LEU 302 HB2 -0.41 0.13 0.13 -0.04 1.64 1.45 3hxpA1 LEU 302 HB3 -0.44 -0.06 -0.06 -0.04 1.64 1.03 3hxpA1 LEU 302 HG -0.26 0.14 -0.29 -0.04 1.64 1.19 3hxpA1 LEU 302 HD13 -0.42 -0.03 -0.14 -0.04 0.93 0.30 3hxpA1 LEU 302 HD23 -0.04 -0.03 -0.02 -0.04 0.89 0.75 3hxpA1 GLU 303 H -0.05 0.53 -0.06 -0.55 8.60 8.48 3hxpA1 GLU 303 HA 0.41 0.01 0.31 -0.75 4.29 4.27 3hxpA1 GLU 303 HB2 0.12 0.09 0.09 -0.04 2.09 2.35 3hxpA1 GLU 303 HB3 0.09 0.07 -0.08 -0.04 1.99 2.03 3hxpA1 GLU 303 HG2 0.17 0.03 -0.03 -0.04 2.34 2.47 3hxpA1 GLU 303 HG3 0.39 -0.05 0.00 -0.04 2.34 2.64 3hxpA1 GLY 304 H -0.27 0.29 -0.35 -0.55 8.43 7.56 3hxpA1 GLY 304 HA2 0.00 0.07 0.43 -0.51 4.01 4.00 3hxpA1 GLY 304 HA3 -0.49 0.05 0.23 -0.51 4.01 3.29 3hxpA1 GLN 305 H -0.46 0.27 -0.40 -0.55 8.47 7.33 3hxpA1 GLN 305 HA -0.30 0.04 0.38 -0.75 4.36 3.73 3hxpA1 GLN 305 HB2 -0.20 0.02 0.34 -0.04 2.15 2.27 3hxpA1 GLN 305 HB3 -0.12 -0.10 -0.00 -0.04 2.02 1.76 3hxpA1 GLN 305 HG2 -1.40 -0.02 -0.01 -0.04 2.40 0.93 3hxpA1 GLN 305 HG3 -0.70 0.24 0.06 -0.04 2.39 1.95 3hxpA1 GLN 305 HE21 -0.12 0.07 0.08 -0.04 6.97 6.95 3hxpA1 GLN 305 HE22 -0.34 0.03 0.03 -0.04 7.69 7.37 3hxpA1 LEU 306 H 0.14 0.83 0.08 -0.55 8.37 8.87 3hxpA1 LEU 306 HA 0.10 0.01 0.34 -0.75 4.35 4.05 3hxpA1 LEU 306 HB2 0.17 -0.06 0.01 -0.04 1.64 1.72 3hxpA1 LEU 306 HB3 0.24 0.05 0.03 -0.04 1.64 1.92 3hxpA1 LEU 306 HG -0.04 0.04 -0.42 -0.04 1.64 1.17 3hxpA1 LEU 306 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.76 3hxpA1 LEU 306 HD23 -0.46 -0.00 -0.17 -0.04 0.89 0.21 3hxpA1 GLU 307 H 0.10 0.47 -0.39 -0.55 8.60 8.23 3hxpA1 GLU 307 HA 0.06 -0.01 0.37 -0.75 4.29 3.94 3hxpA1 GLU 307 HB2 0.08 0.19 0.15 -0.04 2.09 2.47 3hxpA1 GLU 307 HB3 0.13 0.11 0.08 -0.04 1.99 2.28 3hxpA1 GLU 307 HG2 0.07 -0.04 -0.06 -0.04 2.34 2.28 3hxpA1 GLU 307 HG3 0.05 -0.04 0.02 -0.04 2.34 2.32 3hxpA1 PHE 308 H 0.32 0.49 -0.27 -0.55 8.34 8.32 3hxpA1 PHE 308 HA 0.14 -0.01 0.44 -0.75 4.62 4.44 3hxpA1 PHE 308 HB2 0.29 0.02 0.12 -0.04 3.15 3.54 3hxpA1 PHE 308 HB3 0.36 0.17 0.17 -0.04 3.06 3.72 3hxpA1 PHE 308 HD2 0.38 -0.03 -0.16 -0.04 7.28 7.43 3hxpA1 PHE 308 HE2 0.28 0.00 -0.06 -0.04 7.38 7.56 3hxpA1 PHE 308 HZ 0.16 0.14 -0.07 -0.04 7.32 7.52 3hxpA1 ILE 309 H 0.35 0.44 -0.13 -0.55 8.25 8.35 3hxpA1 ILE 309 HA 0.48 0.04 0.23 -0.75 4.18 4.18 3hxpA1 ILE 309 HB 0.06 0.09 -0.01 -0.04 1.89 1.98 3hxpA1 ILE 309 HG12 0.22 0.38 0.08 -0.04 1.49 2.12 3hxpA1 ILE 309 HG13 0.02 -0.14 -0.11 -0.04 1.21 0.94 3hxpA1 ILE 309 HG23 -0.11 -0.01 -0.16 -0.04 0.93 0.61 3hxpA1 ILE 309 HD13 -0.15 -0.03 -0.10 -0.04 0.88 0.57 3hxpA1 THR 310 H 0.06 0.58 -0.25 -0.55 8.28 8.13 3hxpA1 THR 310 HA -0.03 0.05 0.22 -0.75 4.39 3.88 3hxpA1 THR 310 HB -0.01 0.05 0.09 -0.04 4.32 4.41 3hxpA1 THR 310 HG23 -0.04 -0.02 -0.16 -0.04 1.22 0.96 3hxpA1 GLU 311 H -0.04 0.53 -0.05 -0.55 8.60 8.49 3hxpA1 GLU 311 HA -0.08 -0.00 0.44 -0.75 4.29 3.89 3hxpA1 GLU 311 HB2 -0.05 -0.04 0.10 -0.04 2.09 2.06 3hxpA1 GLU 311 HB3 -0.12 0.10 0.11 -0.04 1.99 2.04 3hxpA1 GLU 311 HG2 -0.14 0.04 -0.14 -0.04 2.34 2.06 3hxpA1 GLU 311 HG3 -0.09 -0.07 0.12 -0.04 2.34 2.26 3hxpA1 SER 312 H -0.22 0.51 -0.46 -0.55 8.46 7.74 3hxpA1 SER 312 HA -0.57 0.00 0.43 -0.75 4.49 3.60 3hxpA1 SER 312 HB2 -0.17 0.10 0.05 -0.04 3.95 3.89 3hxpA1 SER 312 HB3 -1.13 -0.07 0.10 -0.04 3.93 2.78 3hxpA1 LEU 313 H -0.17 0.26 -0.73 -0.55 8.37 7.18 3hxpA1 LEU 313 HA -0.17 0.12 0.67 -0.75 4.35 4.22 3hxpA1 LEU 313 HB2 -0.09 0.10 -0.07 -0.04 1.64 1.54 3hxpA1 LEU 313 HB3 -0.17 -0.05 0.07 -0.04 1.64 1.45 3hxpA1 LEU 313 HG -0.03 0.05 -0.46 -0.04 1.64 1.16 3hxpA1 LEU 313 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.74 3hxpA1 LEU 313 HD23 -0.38 -0.02 -0.06 -0.04 0.89 0.40 3hxpA1 THR 314 H -0.11 0.07 0.06 -0.55 8.28 7.75 3hxpA1 THR 314 HA -0.05 0.26 0.96 -0.75 4.39 4.80 3hxpA1 THR 314 HB -0.04 -0.08 0.05 -0.04 4.32 4.21 3hxpA1 THR 314 HG23 -0.06 0.09 -0.22 -0.04 1.22 0.99 3hxpA1 LYS 315 H -0.08 0.12 0.14 -0.55 8.42 8.05 3hxpA1 LYS 315 HA -0.02 -0.03 0.46 -0.75 4.32 3.97 3hxpA1 LYS 315 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 3hxpA1 LYS 315 HB3 -0.05 0.00 0.16 -0.04 1.79 1.86 3hxpA1 LYS 315 HG2 -0.11 0.08 0.06 -0.04 1.46 1.45 3hxpA1 LYS 315 HG3 0.01 0.01 -0.18 -0.04 1.46 1.26 3hxpA1 LYS 315 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.61 3hxpA1 LYS 315 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.53 3hxpA1 LYS 315 HE2 0.04 0.08 -0.03 -0.04 2.99 3.03 3hxpA1 LYS 315 HE3 0.13 0.01 -0.05 -0.04 2.99 3.04 3hxpA1 LEU 316 H 0.00 0.04 0.08 -0.55 8.37 7.94 3hxpA1 LEU 316 HA 0.03 0.31 0.67 -0.75 4.35 4.60 3hxpA1 LEU 316 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 3hxpA1 LEU 316 HB3 0.02 0.00 0.07 -0.04 1.64 1.69 3hxpA1 LEU 316 HG 0.01 0.20 -0.18 -0.04 1.64 1.63 3hxpA1 LEU 316 HD13 -0.00 -0.05 0.04 -0.04 0.93 0.87 3hxpA1 LEU 316 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85